(2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine

C21H28FN3 — CID 143439498

IUPAC(2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine
SMILESCC/C(C)=C1/N=CC(c2ccc(F)cc2)=C(C2CCCCC2)N1NC
InChIInChI=1S/C21H28FN3/c1-4-15(2)21-24-14-19(16-10-12-18(22)13-11-16)20(25(21)23-3)17-8-6-5-7-9-17/h10-14,17,23H,4-9H2,1-3H3/b21-15-
InChIKeyCJIJQTRZLFFFDP-QNGOZBTKSA-N
MW341.47 g/mol
LogP5.28
Rot. Bonds4

About (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine

(2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine (PubChem CID 143439498) has the molecular formula C21H28FN3 and a molecular weight of 341.47 g/mol. Its IUPAC name is (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine.

Molecular Properties

Compound Name(2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine
PubChem CID143439498
Molecular FormulaC21H28FN3
Molecular Weight341.47 g/mol
Exact Mass341.23
IUPAC Name(2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine
SMILESCC/C(C)=C1/N=CC(c2ccc(F)cc2)=C(C2CCCCC2)N1NC
InChIInChI=1S/C21H28FN3/c1-4-15(2)21-24-14-19(16-10-12-18(22)13-11-16)20(25(21)23-3)17-8-6-5-7-9-17/h10-14,17,23H,4-9H2,1-3H3/b21-15-
InChIKeyCJIJQTRZLFFFDP-QNGOZBTKSA-N
XLogP5.28
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine?
The IUPAC name of (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine (CID 143439498) is (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine.
What is the SMILES notation for (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine?
The canonical SMILES for (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine is CC/C(C)=C1/N=CC(c2ccc(F)cc2)=C(C2CCCCC2)N1NC.
What is the InChIKey of (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine?
The InChIKey is CJIJQTRZLFFFDP-QNGOZBTKSA-N. The full InChI is InChI=1S/C21H28FN3/c1-4-15(2)21-24-14-19(16-10-12-18(22)13-11-16)20(25(21)23-3)17-8-6-5-7-9-17/h10-14,17,23H,4-9H2,1-3H3/b21-15-.
What are the key properties of (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine?
(2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine has a molecular weight of 341.47 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-butan-2-ylidene-6-cyclohexyl-5-(4-fluorophenyl)-N-methylpyrimidin-1-amine is sourced from PubChem (CID 143439498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).