2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C15H17N3 — CID 25070582

IUPAC2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIInChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
InChIKeyCZWQBSKNHUVZLI-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.76
Rot. Bonds2

About 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 25070582) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID25070582
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESc1ccc(Cc2ncc3c(n2)CCNCC3)cc1
InChIInChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
InChIKeyCZWQBSKNHUVZLI-UHFFFAOYSA-N
XLogP1.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylamino)pyridine
CID 23362
4-Phenylpyrimidine
CID 18923
4-[(E)-2-phenylethenyl]pyrimidin-2-amine
CID 46911068
2-Amino-4-phenylpyrimidine
CID 598777
5-Phenyl-2,4-pyrimidinediamine
CID 134761
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
5-Methyl-4-phenylpyrimidin-2-amine
CID 317238
4-(4-Phenylphenyl)pyrimidine
CID 817541
4-(Pyridin-3-yl)pyrimidin-2-amine
CID 12450582
N-benzylpyrimidin-5-amine
CID 819920
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 25070582) is 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is c1ccc(Cc2ncc3c(n2)CCNCC3)cc1.
What is the InChIKey of 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is CZWQBSKNHUVZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2.
What are the key properties of 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 239.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 25070582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).