2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C16H19N3 — CID 54587669

IUPAC2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIInChI=1S/C16H19N3/c1-12-3-2-4-13(9-12)10-16-18-11-14-5-7-17-8-6-15(14)19-16/h2-4,9,11,17H,5-8,10H2,1H3
InChIKeyYJSHACXMERNKPI-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.06
Rot. Bonds2

About 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 54587669) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID54587669
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1cccc(Cc2ncc3c(n2)CCNCC3)c1
InChIInChI=1S/C16H19N3/c1-12-3-2-4-13(9-12)10-16-18-11-14-5-7-17-8-6-15(14)19-16/h2-4,9,11,17H,5-8,10H2,1H3
InChIKeyYJSHACXMERNKPI-UHFFFAOYSA-N
XLogP2.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenylpyrimidine
CID 18923
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
2-Amino-4-phenylpyrimidine
CID 598777
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 25070582
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
6-Ethyl-5-{3-[3-(Pyrimidin-5-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 71737834
2-N-butyl-4-N-(piperidin-4-ylmethyl)-5-pyridin-2-ylpyrimidine-2,4-diamine
CID 72792975
6-Methyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 2725571
2-cyclopentyl-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 16062782
2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 16062788

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 54587669) is 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1cccc(Cc2ncc3c(n2)CCNCC3)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is YJSHACXMERNKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-12-3-2-4-13(9-12)10-16-18-11-14-5-7-17-8-6-15(14)19-16/h2-4,9,11,17H,5-8,10H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 253.35 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 54587669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).