benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C45H58N10O6S2 — CID 158585767

IUPACbenzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(C(=O)OC(C)(C)C)C2.CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCNC2
InChIInChI=1S/C25H33N5O4S.C20H25N5O2S/c1-25(2,3)34-24(32)30-11-10-19-20(16-30)26-22(35-4)27-21(19)28-12-14-29(15-13-28)23(31)33-17-18-8-6-5-7-9-18;1-28-19-22-17-13-21-8-7-16(17)18(23-19)24-9-11-25(12-10-24)20(26)27-14-15-5-3-2-4-6-15/h5-9H,10-17H2,1-4H3;2-6,21H,7-14H2,1H3
InChIKeyHTUPUZJTDFRXAB-UHFFFAOYSA-N
MW899.16 g/mol
LogP6.25
Rot. Bonds8

About benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 158585767) has the molecular formula C45H58N10O6S2 and a molecular weight of 899.16 g/mol. Its IUPAC name is benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID158585767
Molecular FormulaC45H58N10O6S2
Molecular Weight899.16 g/mol
Exact Mass898.40
IUPAC Namebenzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(C(=O)OC(C)(C)C)C2.CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCNC2
InChIInChI=1S/C25H33N5O4S.C20H25N5O2S/c1-25(2,3)34-24(32)30-11-10-19-20(16-30)26-22(35-4)27-21(19)28-12-14-29(15-13-28)23(31)33-17-18-8-6-5-7-9-18;1-28-19-22-17-13-21-8-7-16(17)18(23-19)24-9-11-25(12-10-24)20(26)27-14-15-5-3-2-4-6-15/h5-9H,10-17H2,1-4H3;2-6,21H,7-14H2,1H3
InChIKeyHTUPUZJTDFRXAB-UHFFFAOYSA-N
XLogP6.25
TPSA158.69 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.16
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

Benzyl 4-{2,6-bis[bis(2-hydroxyethyl)amino]-8-(piperazin-1-yl)pyrimido[5,4-d][1,3]diazin-4-yl}piperazine-1-carboxylate
CID 16757073
benzyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172446987
(S)-tert-Butyl 4-(4-((benzyloxy)carbonyl)-3-(cyanomethyl)piperazin-1-yl)-2-(methylthio)-5,6-dihydropyrido[3,4-d]pyrimidine-7(8H)-carboxylate
CID 134325681
Benzyl 4-[ethyl(methyl)amino]-2-[4-(4-methylphenyl)piperazin-1-YL]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxylate
CID 46050267
benzyl 2-[benzyl(methyl)amino]-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050608
Benzyl 4-[[[2-amino-6-[[6-[[1-[(4-fluorophenyl)methoxycarbonyl]piperidin-4-yl]methylamino]-5-methylpyrimidin-4-yl]methyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 142165459
benzyl 4-[2-chloro-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 4-(2-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
CID 157088174
benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane
CID 157802356
benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 4-[(3R)-3-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2-methylsulfanyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate;benzyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;methane
CID 157876275
benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-N-ethylcarbamate;benzyl N-ethyl-N-piperidin-4-ylcarbamate;tert-butyl 4-(ethylamino)piperidine-1-carboxylate;tert-butyl 4-[ethyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;1-(2,6-dimethylpyrimidin-4-yl)-N-ethylpiperidin-4-amine;2,2,2-trifluoroacetaldehyde
CID 159669674
benzyl (2R)-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[(2R)-2-(isocyanomethyl)-1-phenylmethoxycarbonylpiperidin-4-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;sulfane
CID 160921159
tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 161058302

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 158585767) is benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(C(=O)OC(C)(C)C)C2.CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCNC2.
What is the InChIKey of benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HTUPUZJTDFRXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S.C20H25N5O2S/c1-25(2,3)34-24(32)30-11-10-19-20(16-30)26-22(35-4)27-21(19)28-12-14-29(15-13-28)23(31)33-17-18-8-6-5-7-9-18;1-28-19-22-17-13-21-8-7-16(17)18(23-19)24-9-11-25(12-10-24)20(26)27-14-15-5-3-2-4-6-15/h5-9H,10-17H2,1-4H3;2-6,21H,7-14H2,1H3.
What are the key properties of benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 899.16 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-methylsulfanyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 2-methylsulfanyl-4-(4-phenylmethoxycarbonylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 158585767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).