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

C16H19N3O — CID 59312310

IUPAC2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3
InChIKeyATZHNYMZPOTUJY-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.76
Rot. Bonds3

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

2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 59312310) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID59312310
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCOc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3
InChIKeyATZHNYMZPOTUJY-UHFFFAOYSA-N
XLogP1.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N*2*-Benzyl-N*4*-(4-methoxy-phenyl)-6-methyl-pyrimidine-2,4-diamine
CID 807557
N2-[4-methoxy-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]-N4,6-dimethyl-pyrimidine-2,4-diamine
CID 154815704
N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]guanidine
CID 3013233
5-(Aminomethyl)-6-(2-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 10236557
6-(4-Methoxyphenyl)-N~4~-Octylpyrimidine-2,4-Diamine
CID 75815438
2-ethyl-6-(3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11646256
2-cyclopentyl-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 16062783
4-Methyl-2-phenyl-6-(3-piperazin-1-ylpropoxy)pyrimidine
CID 118722995
1-Methyl-4-[3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropyl]-1,4-diazepane
CID 118722998
N,N-dimethyl-3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropan-1-amine
CID 118723002
N,N-diethyl-3-(6-methyl-2-phenylpyrimidin-4-yl)oxypropan-1-amine
CID 118723003
3-(6-methyl-2-phenylpyrimidin-4-yl)oxy-N,N-dipropylpropan-1-amine
CID 118723335

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 59312310) is 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is COc1nc(Cc2ccccc2)nc2c1CCNCC2.
What is the InChIKey of 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is ATZHNYMZPOTUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-20-16-13-7-9-17-10-8-14(13)18-15(19-16)11-12-5-3-2-4-6-12/h2-6,17H,7-11H2,1H3.
What are the key properties of 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 269.35 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methoxy-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 59312310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).