4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine

C12H13ClF3N5 — CID 59728197

IUPAC4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)N(Cc1cnc[nH]1)c1nc(Cl)cc(C(F)(F)F)n1
InChIInChI=1S/C12H13ClF3N5/c1-7(2)21(5-8-4-17-6-18-8)11-19-9(12(14,15)16)3-10(13)20-11/h3-4,6-7H,5H2,1-2H3,(H,17,18)
InChIKeyVWPISLWKTGHJGW-UHFFFAOYSA-N
MW319.72 g/mol
LogP3.29
Rot. Bonds4

About 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine

4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 59728197) has the molecular formula C12H13ClF3N5 and a molecular weight of 319.72 g/mol. Its IUPAC name is 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID59728197
Molecular FormulaC12H13ClF3N5
Molecular Weight319.72 g/mol
Exact Mass319.08
IUPAC Name4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)N(Cc1cnc[nH]1)c1nc(Cl)cc(C(F)(F)F)n1
InChIInChI=1S/C12H13ClF3N5/c1-7(2)21(5-8-4-17-6-18-8)11-19-9(12(14,15)16)3-10(13)20-11/h3-4,6-7H,5H2,1-2H3,(H,17,18)
InChIKeyVWPISLWKTGHJGW-UHFFFAOYSA-N
XLogP3.29
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine (CID 59728197) is 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine is CC(C)N(Cc1cnc[nH]1)c1nc(Cl)cc(C(F)(F)F)n1.
What is the InChIKey of 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VWPISLWKTGHJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N5/c1-7(2)21(5-8-4-17-6-18-8)11-19-9(12(14,15)16)3-10(13)20-11/h3-4,6-7H,5H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 319.72 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 59728197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).