2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine

C15H16FN3 — CID 68741087

IUPAC2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine
SMILESFc1ccc(CC2NCC3=C(C=CN=CC3)N2)cc1
InChIInChI=1S/C15H16FN3/c16-13-3-1-11(2-4-13)9-15-18-10-12-5-7-17-8-6-14(12)19-15/h1-4,6-8,15,18-19H,5,9-10H2
InChIKeyDCUSTXCWNXMUCX-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.13
Rot. Bonds2

About 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine

2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine (PubChem CID 68741087) has the molecular formula C15H16FN3 and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine
PubChem CID68741087
Molecular FormulaC15H16FN3
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine
SMILESFc1ccc(CC2NCC3=C(C=CN=CC3)N2)cc1
InChIInChI=1S/C15H16FN3/c16-13-3-1-11(2-4-13)9-15-18-10-12-5-7-17-8-6-14(12)19-15/h1-4,6-8,15,18-19H,5,9-10H2
InChIKeyDCUSTXCWNXMUCX-UHFFFAOYSA-N
XLogP2.13
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine (CID 68741087) is 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine is Fc1ccc(CC2NCC3=C(C=CN=CC3)N2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine?
The InChIKey is DCUSTXCWNXMUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3/c16-13-3-1-11(2-4-13)9-15-18-10-12-5-7-17-8-6-14(12)19-15/h1-4,6-8,15,18-19H,5,9-10H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine?
2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine has a molecular weight of 257.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 68741087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).