4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine

C22H23FN4 — CID 172590735

IUPAC4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccccc4)c3)n2)CC1
InChIInChI=1S/C22H23FN4/c23-20-14-25-22(26-19-11-9-18(24)10-12-19)27-21(20)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14,18-19H,9-12,24H2,(H,25,26,27)
InChIKeyZUBCXZGNOJUUJW-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.63
Rot. Bonds4

About 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine

4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine (PubChem CID 172590735) has the molecular formula C22H23FN4 and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
PubChem CID172590735
Molecular FormulaC22H23FN4
Molecular Weight362.45 g/mol
Exact Mass362.19
IUPAC Name4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccccc4)c3)n2)CC1
InChIInChI=1S/C22H23FN4/c23-20-14-25-22(26-19-11-9-18(24)10-12-19)27-21(20)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14,18-19H,9-12,24H2,(H,25,26,27)
InChIKeyZUBCXZGNOJUUJW-UHFFFAOYSA-N
XLogP4.63
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine (CID 172590735) is 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccccc4)c3)n2)CC1.
What is the InChIKey of 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is ZUBCXZGNOJUUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4/c23-20-14-25-22(26-19-11-9-18(24)10-12-19)27-21(20)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14,18-19H,9-12,24H2,(H,25,26,27).
What are the key properties of 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine?
4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 362.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 172590735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).