tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C22H30ClN5O3 — CID 68757683

IUPACtert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCN(c1ccc(Cl)cc1)c1nc2c(c(=O)n1N(C)C)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H30ClN5O3/c1-7-27(16-10-8-15(23)9-11-16)20-24-18-12-13-26(21(30)31-22(2,3)4)14-17(18)19(29)28(20)25(5)6/h8-11H,7,12-14H2,1-6H3
InChIKeyGWVVBABCFYTYFC-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 68757683) has the molecular formula C22H30ClN5O3 and a molecular weight of 447.97 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID68757683
Molecular FormulaC22H30ClN5O3
Molecular Weight447.97 g/mol
Exact Mass447.20
IUPAC Nametert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCCN(c1ccc(Cl)cc1)c1nc2c(c(=O)n1N(C)C)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C22H30ClN5O3/c1-7-27(16-10-8-15(23)9-11-16)20-24-18-12-13-26(21(30)31-22(2,3)4)14-17(18)19(29)28(20)25(5)6/h8-11H,7,12-14H2,1-6H3
InChIKeyGWVVBABCFYTYFC-UHFFFAOYSA-N
XLogP3.55
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66685372
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
tert-butyl 2-benzyl-3-(4-chlorophenyl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
CID 67268848
tert-butyl 3-[bis(4-fluorophenyl)methyl]-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 59314843
tert-butyl 3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 142651557
tert-butyl 1-tert-butyl-4-chloro-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146878935
tert-butyl 2-chloro-4-(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 172595039
tert-butyl 2-ethenyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 172595016
tert-butyl 2-(2,6-diethylphenyl)-3-(dihydroxyamino)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 155266873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 68757683) is tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CCN(c1ccc(Cl)cc1)c1nc2c(c(=O)n1N(C)C)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is GWVVBABCFYTYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3/c1-7-27(16-10-8-15(23)9-11-16)20-24-18-12-13-26(21(30)31-22(2,3)4)14-17(18)19(29)28(20)25(5)6/h8-11H,7,12-14H2,1-6H3.
What are the key properties of tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 447.97 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chloro-N-ethylanilino)-3-(dimethylamino)-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 68757683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).