tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate

C23H27Cl2N5O5S — CID 137491220

IUPACtert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(SC)nc3N(C3CN(C(=O)OC(C)(C)C)C3)C2=O)c1Cl
InChIInChI=1S/C23H27Cl2N5O5S/c1-23(2,3)35-22(32)28-10-13(11-28)30-19-12(8-26-20(27-19)36-6)9-29(21(30)31)18-16(24)14(33-4)7-15(34-5)17(18)25/h7-8,13H,9-11H2,1-6H3
InChIKeyDADAVZQCKIFDIM-UHFFFAOYSA-N
MW556.47 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate (PubChem CID 137491220) has the molecular formula C23H27Cl2N5O5S and a molecular weight of 556.47 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
PubChem CID137491220
Molecular FormulaC23H27Cl2N5O5S
Molecular Weight556.47 g/mol
Exact Mass555.11
IUPAC Nametert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(SC)nc3N(C3CN(C(=O)OC(C)(C)C)C3)C2=O)c1Cl
InChIInChI=1S/C23H27Cl2N5O5S/c1-23(2,3)35-22(32)28-10-13(11-28)30-19-12(8-26-20(27-19)36-6)9-29(21(30)31)18-16(24)14(33-4)7-15(34-5)17(18)25/h7-8,13H,9-11H2,1-6H3
InChIKeyDADAVZQCKIFDIM-UHFFFAOYSA-N
XLogP5.09
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfonyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate
CID 137491226
1-[2-(4-aminophenyl)ethyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137491335
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317756
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[(4-hydroxycyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444911
7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316977
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317122
tert-butyl (3R)-3-[7-chloro-3-(2-fluoro-6-methylphenyl)-2-oxo-4H-pyrido[4,3-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 166590582
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317433
3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-cyclopentyl-7-[5-[di(propan-2-yl)amino]pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18444942
3-(2-chloro-3-ethoxy-6-fluoro-5-methoxyphenyl)-1-cyclopropyl-7-[5-(4-methylpiperazin-1-yl)pentylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 18445033
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135318528
tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-[[3-(propanoylamino)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]carbamate
CID 90437508

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate (CID 137491220) is tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate is COc1cc(OC)c(Cl)c(N2Cc3cnc(SC)nc3N(C3CN(C(=O)OC(C)(C)C)C3)C2=O)c1Cl.
What is the InChIKey of tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate?
The InChIKey is DADAVZQCKIFDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O5S/c1-23(2,3)35-22(32)28-10-13(11-28)30-19-12(8-26-20(27-19)36-6)9-29(21(30)31)18-16(24)14(33-4)7-15(34-5)17(18)25/h7-8,13H,9-11H2,1-6H3.
What are the key properties of tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate has a molecular weight of 556.47 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 137491220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).