4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine

C20H25FN4 — CID 172590151

IUPAC4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2ncc(F)c(-c3cccc(C4CC4)c3)n2)CC1
InChIInChI=1S/C20H25FN4/c1-22-16-7-9-17(10-8-16)24-20-23-12-18(21)19(25-20)15-4-2-3-14(11-15)13-5-6-13/h2-4,11-13,16-17,22H,5-10H2,1H3,(H,23,24,25)
InChIKeyZITOBSLFUCJVDA-UHFFFAOYSA-N
MW340.45 g/mol
LogP4.10
Rot. Bonds5

About 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine

4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine (PubChem CID 172590151) has the molecular formula C20H25FN4 and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine
PubChem CID172590151
Molecular FormulaC20H25FN4
Molecular Weight340.45 g/mol
Exact Mass340.21
IUPAC Name4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine
SMILESCNC1CCC(Nc2ncc(F)c(-c3cccc(C4CC4)c3)n2)CC1
InChIInChI=1S/C20H25FN4/c1-22-16-7-9-17(10-8-16)24-20-23-12-18(21)19(25-20)15-4-2-3-14(11-15)13-5-6-13/h2-4,11-13,16-17,22H,5-10H2,1H3,(H,23,24,25)
InChIKeyZITOBSLFUCJVDA-UHFFFAOYSA-N
XLogP4.10
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine (CID 172590151) is 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine is CNC1CCC(Nc2ncc(F)c(-c3cccc(C4CC4)c3)n2)CC1.
What is the InChIKey of 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine?
The InChIKey is ZITOBSLFUCJVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4/c1-22-16-7-9-17(10-8-16)24-20-23-12-18(21)19(25-20)15-4-2-3-14(11-15)13-5-6-13/h2-4,11-13,16-17,22H,5-10H2,1H3,(H,23,24,25).
What are the key properties of 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine?
4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine has a molecular weight of 340.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 172590151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).