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

C21H22N4 — CID 24930272

IUPAC4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESCc1ccccc1CN1CCc2cnc(-c3ccc(N)cc3)nc2C1
InChIInChI=1S/C21H22N4/c1-15-4-2-3-5-18(15)13-25-11-10-17-12-23-21(24-20(17)14-25)16-6-8-19(22)9-7-16/h2-9,12H,10-11,13-14,22H2,1H3
InChIKeyHODMZQQEJPYLEM-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.59
Rot. Bonds3

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

4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (PubChem CID 24930272) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
PubChem CID24930272
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
SMILESCc1ccccc1CN1CCc2cnc(-c3ccc(N)cc3)nc2C1
InChIInChI=1S/C21H22N4/c1-15-4-2-3-5-18(15)13-25-11-10-17-12-23-21(24-20(17)14-25)16-6-8-19(22)9-7-16/h2-9,12H,10-11,13-14,22H2,1H3
InChIKeyHODMZQQEJPYLEM-UHFFFAOYSA-N
XLogP3.59
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.59
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

7-[(2-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930273
7-[(2-methylphenyl)methyl]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 24930286
4-[7-[(6-methyl-2-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931259
4-[6-[(2,5-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928854
4-[7-(1H-indol-4-ylmethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931406
4-[6-[(2-chloro-6-methylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24929274
4-[6-[(2-ethynylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24929421
4-[7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline
CID 24931133
4-[6-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928413
2-methyl-6-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenol
CID 24929641
4-[6-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24915978
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-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The IUPAC name of 4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline (CID 24930272) is 4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is Cc1ccccc1CN1CCc2cnc(-c3ccc(N)cc3)nc2C1.
What is the InChIKey of 4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
The InChIKey is HODMZQQEJPYLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/c1-15-4-2-3-5-18(15)13-25-11-10-17-12-23-21(24-20(17)14-25)16-6-8-19(22)9-7-16/h2-9,12H,10-11,13-14,22H2,1H3.
What are the key properties of 4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline?
4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline has a molecular weight of 330.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24930272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).