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

C30H34N6O2 — CID 59333746

IUPACtert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(Cc2nc(Nc3ccc(-n4ccnc4C)cc3)nc3c2CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C30H34N6O2/c1-20-6-8-22(9-7-20)18-27-25-19-35(29(37)38-30(3,4)5)16-14-26(25)33-28(34-27)32-23-10-12-24(13-11-23)36-17-15-31-21(36)2/h6-13,15,17H,14,16,18-19H2,1-5H3,(H,32,33,34)
InChIKeyXQVSLMLARXIGQQ-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.91
Rot. Bonds5

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

tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59333746) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID59333746
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Nametert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(Cc2nc(Nc3ccc(-n4ccnc4C)cc3)nc3c2CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C30H34N6O2/c1-20-6-8-22(9-7-20)18-27-25-19-35(29(37)38-30(3,4)5)16-14-26(25)33-28(34-27)32-23-10-12-24(13-11-23)36-17-15-31-21(36)2/h6-13,15,17H,14,16,18-19H2,1-5H3,(H,32,33,34)
InChIKeyXQVSLMLARXIGQQ-UHFFFAOYSA-N
XLogP5.91
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(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
4-[(4-fluorophenyl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 59333750
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
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 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
N-[4-(2-methylimidazol-1-yl)phenyl]-4-(1-phenylethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 59333727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is Cc1ccc(Cc2nc(Nc3ccc(-n4ccnc4C)cc3)nc3c2CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is XQVSLMLARXIGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20-6-8-22(9-7-20)18-27-25-19-35(29(37)38-30(3,4)5)16-14-26(25)33-28(34-27)32-23-10-12-24(13-11-23)36-17-15-31-21(36)2/h6-13,15,17H,14,16,18-19H2,1-5H3,(H,32,33,34).
What are the key properties of tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-methylimidazol-1-yl)anilino]-4-[(4-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59333746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).