2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine

C16H20FN5 — CID 134410157

IUPAC2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccc(F)cc2)nc(N2CCCNCC2)n1
InChIInChI=1S/C16H20FN5/c1-12-11-15(20-14-5-3-13(17)4-6-14)21-16(19-12)22-9-2-7-18-8-10-22/h3-6,11,18H,2,7-10H2,1H3,(H,19,20,21)
InChIKeyQEDYTKBORZQGMT-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.47
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine

2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine (PubChem CID 134410157) has the molecular formula C16H20FN5 and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
PubChem CID134410157
Molecular FormulaC16H20FN5
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine
SMILESCc1cc(Nc2ccc(F)cc2)nc(N2CCCNCC2)n1
InChIInChI=1S/C16H20FN5/c1-12-11-15(20-14-5-3-13(17)4-6-14)21-16(19-12)22-9-2-7-18-8-10-22/h3-6,11,18H,2,7-10H2,1H3,(H,19,20,21)
InChIKeyQEDYTKBORZQGMT-UHFFFAOYSA-N
XLogP2.47
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923504
6-methyl-N-(4-piperidin-1-ylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909558
N-(4-fluorophenyl)-6-methyl-2-(2-methylpiperazin-1-yl)pyrimidin-4-amine;hydrochloride
CID 122624110
1-(3,5-difluorophenyl)-3-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 53048053
N-(4-fluorophenyl)-6-methyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112923922
2-(azepan-1-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112926743
1-(3-fluoro-4-methylphenyl)-3-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 53048031
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337
4-(4-fluorophenyl)-6-methyl-2-piperazin-1-ylpyrimidine
CID 95430396
1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 122295785
4-N,4-N-diethyl-1-N-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 112909556
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine (CID 134410157) is 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine is Cc1cc(Nc2ccc(F)cc2)nc(N2CCCNCC2)n1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine?
The InChIKey is QEDYTKBORZQGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5/c1-12-11-15(20-14-5-3-13(17)4-6-14)21-16(19-12)22-9-2-7-18-8-10-22/h3-6,11,18H,2,7-10H2,1H3,(H,19,20,21).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine?
2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine has a molecular weight of 301.37 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(4-fluorophenyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 134410157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).