2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C16H18F2N4 — CID 25070577

IUPAC2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
InChIKeyXYHWHDGNYCZFTQ-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.35
Rot. Bonds3

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

2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 25070577) has the molecular formula C16H18F2N4 and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID25070577
Molecular FormulaC16H18F2N4
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2
InChIInChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
InChIKeyXYHWHDGNYCZFTQ-UHFFFAOYSA-N
XLogP2.35
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 25070577) is 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CNc1nc(C(F)(F)c2ccccc2)nc2c1CCNCC2.
What is the InChIKey of 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is XYHWHDGNYCZFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22).
What are the key properties of 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 304.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(phenyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 25070577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).