2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H20N4 — CID 25070909

IUPAC2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCNc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20)
InChIKeyVIARDDXFSMLNLG-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.80
Rot. Bonds3

About 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 25070909) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID25070909
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCNc1nc(Cc2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20)
InChIKeyVIARDDXFSMLNLG-UHFFFAOYSA-N
XLogP1.80
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Diamino-5-phenyl-6-ethylpyrimidine, 2,4-
CID 93114
2-Pyridinamine, 6-methyl-N-(phenylmethyl)-
CID 112445
5-Phenyl-6-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 9814965
2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905
6-Ethyl-5-(4-methylphenyl)pyrimidine-2,4-diamine
CID 11020649
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
6-Methyl-5-phenyl-2,4-pyrimidinediamine
CID 72565
N,N'-dibenzyl-6-methylpyrimidine-2,4-diamine
CID 697225
4-(Methylamino)-2,6-diphenylpyrimidine-5-carbonitrile
CID 1480496
3-Pyridinecarbonitrile, 4-(dimethylamino)-6-methyl-2-((phenylmethyl)amino)-
CID 660897
4-Pyrimidinamine, 6-chloro-2-methyl-N-(phenylmethyl)-5-(2-propenyl)-
CID 854382
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 25070582

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 25070909) is 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CNc1nc(Cc2ccccc2)nc2c1CCNCC2.
What is the InChIKey of 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is VIARDDXFSMLNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20).
What are the key properties of 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 268.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 25070909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).