tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C24H39N5O4 — CID 166985949

IUPACtert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCNC(=O)C1CCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C24H39N5O4/c1-14(2)26-22-27-19-13-28(23(32)33-24(4,5)6)15(3)12-18(19)21(31)29(22)17-10-8-16(9-11-17)20(30)25-7/h14-17H,8-13H2,1-7H3,(H,25,30)(H,26,27)/t15-,16?,17?/m1/s1
InChIKeyHJCNDROVNMSIEL-KLAILNCOSA-N
MW461.61 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 166985949) has the molecular formula C24H39N5O4 and a molecular weight of 461.61 g/mol. Its IUPAC name is tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID166985949
Molecular FormulaC24H39N5O4
Molecular Weight461.61 g/mol
Exact Mass461.30
IUPAC Nametert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCNC(=O)C1CCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC1
InChIInChI=1S/C24H39N5O4/c1-14(2)26-22-27-19-13-28(23(32)33-24(4,5)6)15(3)12-18(19)21(31)29(22)17-10-8-16(9-11-17)20(30)25-7/h14-17H,8-13H2,1-7H3,(H,25,30)(H,26,27)/t15-,16?,17?/m1/s1
InChIKeyHJCNDROVNMSIEL-KLAILNCOSA-N
XLogP3.22
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)cyclohexyl]azetidin-3-yl]carbamate
CID 136102109
N-methyl-4-[(6R)-6-methyl-4-oxo-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxamide
CID 166985828
4-[(6R)-2-(diethylamino)-6-methyl-4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide
CID 166985928
tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 166985929
tert-butyl (6R)-6-methyl-3-[4-(methylamino)-4-oxobutyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 166985948
N-methyl-4-[(6R)-6-methyl-4-oxo-2-(propan-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxamide;hydrochloride
CID 175734170
4-[(6R)-2-(diethylamino)-6-methyl-4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 175734221
[4-(4-Oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)cyclohexyl]urea
CID 155948113

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 166985949) is tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CNC(=O)C1CCC(n2c(NC(C)C)nc3c(c2=O)C[C@@H](C)N(C(=O)OC(C)(C)C)C3)CC1.
What is the InChIKey of tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HJCNDROVNMSIEL-KLAILNCOSA-N. The full InChI is InChI=1S/C24H39N5O4/c1-14(2)26-22-27-19-13-28(23(32)33-24(4,5)6)15(3)12-18(19)21(31)29(22)17-10-8-16(9-11-17)20(30)25-7/h14-17H,8-13H2,1-7H3,(H,25,30)(H,26,27)/t15-,16?,17?/m1/s1.
What are the key properties of tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 461.61 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-6-methyl-3-[4-(methylcarbamoyl)cyclohexyl]-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 166985949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).