tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C30H40N6O2 — CID 59333713

IUPACtert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1nccn1-c1ccc(Nc2nc(CCC3CCCCC3)c3c(n2)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C30H40N6O2/c1-21-31-17-19-36(21)24-13-11-23(12-14-24)32-28-33-26(15-10-22-8-6-5-7-9-22)25-20-35(18-16-27(25)34-28)29(37)38-30(2,3)4/h11-14,17,19,22H,5-10,15-16,18,20H2,1-4H3,(H,32,33,34)
InChIKeyCRSFCDHVJWPSSG-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.52
Rot. Bonds6

About tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59333713) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID59333713
Molecular FormulaC30H40N6O2
Molecular Weight516.69 g/mol
Exact Mass516.32
IUPAC Nametert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1nccn1-c1ccc(Nc2nc(CCC3CCCCC3)c3c(n2)CCN(C(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C30H40N6O2/c1-21-31-17-19-36(21)24-13-11-23(12-14-24)32-28-33-26(15-10-22-8-6-5-7-9-22)25-20-35(18-16-27(25)34-28)29(37)38-30(2,3)4/h11-14,17,19,22H,5-10,15-16,18,20H2,1-4H3,(H,32,33,34)
InChIKeyCRSFCDHVJWPSSG-UHFFFAOYSA-N
XLogP6.52
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;1-[2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 87390198
tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59333746
tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-(oxolan-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 67423223
1-[4-[2-(3-fluorophenyl)ethyl]-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 46199270
tert-butyl 2-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-4-[2-(oxolan-2-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59333773
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 4-[4-[[4-[(2-aminocyclopentyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 139945615
tert-butyl 3-anilino-2-cyclopropyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121365360
tert-butyl 4-[2-[2-[4-(methylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 68588599
tert-butyl 4-[4-[[4-(N-cyclohexylanilino)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 70991580
tert-butyl 4-[4-[(1-cyclopentyl-2,2-dioxo-3,4-dihydropyrimido[4,5-c]thiazin-7-yl)amino]phenyl]piperazine-1-carboxylate
CID 10128647
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 59333713) is tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1nccn1-c1ccc(Nc2nc(CCC3CCCCC3)c3c(n2)CCN(C(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is CRSFCDHVJWPSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-21-31-17-19-36(21)24-13-11-23(12-14-24)32-28-33-26(15-10-22-8-6-5-7-9-22)25-20-35(18-16-27(25)34-28)29(37)38-30(2,3)4/h11-14,17,19,22H,5-10,15-16,18,20H2,1-4H3,(H,32,33,34).
What are the key properties of tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-cyclohexylethyl)-2-[4-(2-methylimidazol-1-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59333713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).