tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

C28H33ClN4O5 — CID 71003245

IUPACtert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)C2=CC=C3C(CN(C)C(=O)N3c3ccc(Cl)cc3)N2)c(OC)c1
InChIInChI=1S/C28H33ClN4O5/c1-28(2,3)38-27(35)32(16-18-7-12-21(36-5)15-24(18)37-6)25-14-13-23-22(30-25)17-31(4)26(34)33(23)20-10-8-19(29)9-11-20/h7-15,22,30H,16-17H2,1-6H3
InChIKeyWHVRPHYEQHMCED-UHFFFAOYSA-N
MW541.05 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 71003245) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID71003245
Molecular FormulaC28H33ClN4O5
Molecular Weight541.05 g/mol
Exact Mass540.21
IUPAC Nametert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)C2=CC=C3C(CN(C)C(=O)N3c3ccc(Cl)cc3)N2)c(OC)c1
InChIInChI=1S/C28H33ClN4O5/c1-28(2,3)38-27(35)32(16-18-7-12-21(36-5)15-24(18)37-6)25-14-13-23-22(30-25)17-31(4)26(34)33(23)20-10-8-19(29)9-11-20/h7-15,22,30H,16-17H2,1-6H3
InChIKeyWHVRPHYEQHMCED-UHFFFAOYSA-N
XLogP5.36
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[1,3-bis(4-chlorophenyl)-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 71003246
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
CID 146278733
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-N,1-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 94090987
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455060
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
2-(4-chlorophenyl)sulfanyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 112781383
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(2-pyridin-3-yl-2,3-dihydro-1H-imidazo[4,5-b]pyridin-5-yl)carbamate;ethane
CID 143306813
tert-butyl N-[1-(1-chloroethyl)-3,3-diethyl-2-oxopyrido[2,3-b][1,4]oxazin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 138725738
tert-butyl N-[(1R,6R)-6-bicyclo[3.2.0]hept-2-enyl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 66828012
N-(6-chloro-1-methylimidazo[4,5-c]pyridin-4-yl)-N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 126494683
1-(4-chlorobenzoyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 112790483
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-oxopentyl)carbamate
CID 88898761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 71003245) is tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)C2=CC=C3C(CN(C)C(=O)N3c3ccc(Cl)cc3)N2)c(OC)c1.
What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is WHVRPHYEQHMCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-28(2,3)38-27(35)32(16-18-7-12-21(36-5)15-24(18)37-6)25-14-13-23-22(30-25)17-31(4)26(34)33(23)20-10-8-19(29)9-11-20/h7-15,22,30H,16-17H2,1-6H3.
What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate?
tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 541.05 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chlorophenyl)-3-methyl-2-oxo-4a,5-dihydro-4H-pyrido[3,2-d]pyrimidin-6-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 71003245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).