4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

C24H22ClN5O — CID 24910224

IUPAC4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESCOc1ccc2nc(Cl)c(CN3CCc4nc(-c5ccc(N)cc5)ncc4C3)cc2c1
InChIInChI=1S/C24H22ClN5O/c1-31-20-6-7-21-16(11-20)10-17(23(25)28-21)13-30-9-8-22-18(14-30)12-27-24(29-22)15-2-4-19(26)5-3-15/h2-7,10-12H,8-9,13-14,26H2,1H3
InChIKeyNQVQGVDIWICOJO-UHFFFAOYSA-N
MW431.93 g/mol
LogP4.49
Rot. Bonds4

About 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24910224) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24910224
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESCOc1ccc2nc(Cl)c(CN3CCc4nc(-c5ccc(N)cc5)ncc4C3)cc2c1
InChIInChI=1S/C24H22ClN5O/c1-31-20-6-7-21-16(11-20)10-17(23(25)28-21)13-30-9-8-22-18(14-30)12-27-24(29-22)15-2-4-19(26)5-3-15/h2-7,10-12H,8-9,13-14,26H2,1H3
InChIKeyNQVQGVDIWICOJO-UHFFFAOYSA-N
XLogP4.49
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[6-[(2,5-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928812
2-(4-chlorophenyl)-6-[(2-chloroquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909891
6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911863
6-[(2-chloroquinolin-3-yl)methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909880
6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24910219
6-[(2-chloro-6-methylquinolin-3-yl)methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911855
6-[(2-chloro-7-methylquinolin-3-yl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911410
5-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-4,6-dichloropyrimidin-2-amine
CID 24912891
4-[6-[(2,5-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928854
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413
4-[[2-(4-aminophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-3,5-dimethoxyphenol
CID 24928959
4-[6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24914865

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24910224) is 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is COc1ccc2nc(Cl)c(CN3CCc4nc(-c5ccc(N)cc5)ncc4C3)cc2c1.
What is the InChIKey of 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is NQVQGVDIWICOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-31-20-6-7-21-16(11-20)10-17(23(25)28-21)13-30-9-8-22-18(14-30)12-27-24(29-22)15-2-4-19(26)5-3-15/h2-7,10-12H,8-9,13-14,26H2,1H3.
What are the key properties of 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 431.93 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24910224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).