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

C18H23FN4 — CID 46205542

IUPACN,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCCN(CC)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2
InChIInChI=1S/C18H23FN4/c1-3-23(4-2)18-21-16-10-12-20-11-9-15(16)17(22-18)13-5-7-14(19)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3
InChIKeyDJCOGRPPEUXHMR-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.82
Rot. Bonds4

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

N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (PubChem CID 46205542) has the molecular formula C18H23FN4 and a molecular weight of 314.41 g/mol. Its IUPAC name is N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
PubChem CID46205542
Molecular FormulaC18H23FN4
Molecular Weight314.41 g/mol
Exact Mass314.19
IUPAC NameN,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESCCN(CC)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2
InChIInChI=1S/C18H23FN4/c1-3-23(4-2)18-21-16-10-12-20-11-9-15(16)17(22-18)13-5-7-14(19)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3
InChIKeyDJCOGRPPEUXHMR-UHFFFAOYSA-N
XLogP2.82
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The IUPAC name of N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (CID 46205542) is N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is CCN(CC)c1nc2c(c(-c3ccc(F)cc3)n1)CCNCC2.
What is the InChIKey of N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The InChIKey is DJCOGRPPEUXHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4/c1-3-23(4-2)18-21-16-10-12-20-11-9-15(16)17(22-18)13-5-7-14(19)8-6-13/h5-8,20H,3-4,9-12H2,1-2H3.
What are the key properties of N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine has a molecular weight of 314.41 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 46205542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).