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

C21H21ClN4 — CID 24929274

IUPAC4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESCc1cccc(Cl)c1CN1CCc2nc(-c3ccc(N)cc3)ncc2C1
InChIInChI=1S/C21H21ClN4/c1-14-3-2-4-19(22)18(14)13-26-10-9-20-16(12-26)11-24-21(25-20)15-5-7-17(23)8-6-15/h2-8,11H,9-10,12-13,23H2,1H3
InChIKeyOATYVAYYCAJHNP-UHFFFAOYSA-N
MW364.88 g/mol
LogP4.25
Rot. Bonds3

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

4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24929274) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
PubChem CID24929274
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
SMILESCc1cccc(Cl)c1CN1CCc2nc(-c3ccc(N)cc3)ncc2C1
InChIInChI=1S/C21H21ClN4/c1-14-3-2-4-19(22)18(14)13-26-10-9-20-16(12-26)11-24-21(25-20)15-5-7-17(23)8-6-15/h2-8,11H,9-10,12-13,23H2,1H3
InChIKeyOATYVAYYCAJHNP-UHFFFAOYSA-N
XLogP4.25
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-6-[(2,6-dichlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928899
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-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909741
6-[(2-chloro-6-fluorophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929242
4-[6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24912555
6-[(2-chloro-6-methylphenyl)methyl]-2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929273
4-[6-[(4-chloro-1H-pyrazol-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909783
4-[6-[(2,5-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928854
2-(4-chlorophenyl)-6-[(2,3-dichlorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928227
4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24930272
4-[6-[(5-methyl-1,2-oxazol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24916062
4-[6-[(2-ethynylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24929421

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24929274) is 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Cc1cccc(Cl)c1CN1CCc2nc(-c3ccc(N)cc3)ncc2C1.
What is the InChIKey of 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
The InChIKey is OATYVAYYCAJHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-14-3-2-4-19(22)18(14)13-26-10-9-20-16(12-26)11-24-21(25-20)15-5-7-17(23)8-6-15/h2-8,11H,9-10,12-13,23H2,1H3.
What are the key properties of 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?
4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 364.88 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24929274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).