5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine

C15H21ClF3N3 — CID 59943474

IUPAC5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine
SMILESCCc1ncnc(NC2CCC(C(C)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C15H21ClF3N3/c1-3-12-13(16)14(21-8-20-12)22-11-6-4-10(5-7-11)9(2)15(17,18)19/h8-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyBSEGLWBUYSHQSH-UHFFFAOYSA-N
MW335.80 g/mol
LogP4.86
Rot. Bonds4

About 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine

5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine (PubChem CID 59943474) has the molecular formula C15H21ClF3N3 and a molecular weight of 335.80 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine
PubChem CID59943474
Molecular FormulaC15H21ClF3N3
Molecular Weight335.80 g/mol
Exact Mass335.14
IUPAC Name5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine
SMILESCCc1ncnc(NC2CCC(C(C)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C15H21ClF3N3/c1-3-12-13(16)14(21-8-20-12)22-11-6-4-10(5-7-11)9(2)15(17,18)19/h8-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyBSEGLWBUYSHQSH-UHFFFAOYSA-N
XLogP4.86
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine (CID 59943474) is 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine is CCc1ncnc(NC2CCC(C(C)C(F)(F)F)CC2)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine?
The InChIKey is BSEGLWBUYSHQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3N3/c1-3-12-13(16)14(21-8-20-12)22-11-6-4-10(5-7-11)9(2)15(17,18)19/h8-11H,3-7H2,1-2H3,(H,20,21,22).
What are the key properties of 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine?
5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine has a molecular weight of 335.80 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-N-[4-(1,1,1-trifluoropropan-2-yl)cyclohexyl]pyrimidin-4-amine is sourced from PubChem (CID 59943474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).