6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine

C15H16ClF2N3 — CID 160712949

IUPAC6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
SMILESFC1(F)CCC(Nc2cc(Cl)nc(C3=CC=CC3)n2)CC1
InChIInChI=1S/C15H16ClF2N3/c16-12-9-13(19-11-5-7-15(17,18)8-6-11)21-14(20-12)10-3-1-2-4-10/h1-3,9,11H,4-8H2,(H,19,20,21)
InChIKeyBSMPFVRIZALOBR-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.46
Rot. Bonds3

About 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine

6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine (PubChem CID 160712949) has the molecular formula C15H16ClF2N3 and a molecular weight of 311.76 g/mol. Its IUPAC name is 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
PubChem CID160712949
Molecular FormulaC15H16ClF2N3
Molecular Weight311.76 g/mol
Exact Mass311.10
IUPAC Name6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
SMILESFC1(F)CCC(Nc2cc(Cl)nc(C3=CC=CC3)n2)CC1
InChIInChI=1S/C15H16ClF2N3/c16-12-9-13(19-11-5-7-15(17,18)8-6-11)21-14(20-12)10-3-1-2-4-10/h1-3,9,11H,4-8H2,(H,19,20,21)
InChIKeyBSMPFVRIZALOBR-UHFFFAOYSA-N
XLogP4.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine (CID 160712949) is 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine is FC1(F)CCC(Nc2cc(Cl)nc(C3=CC=CC3)n2)CC1.
What is the InChIKey of 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?
The InChIKey is BSMPFVRIZALOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2N3/c16-12-9-13(19-11-5-7-15(17,18)8-6-11)21-14(20-12)10-3-1-2-4-10/h1-3,9,11H,4-8H2,(H,19,20,21).
What are the key properties of 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine?
6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine has a molecular weight of 311.76 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopenta-1,3-dien-1-yl-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine is sourced from PubChem (CID 160712949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).