6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

C20H22F3N7 — CID 11955390

IUPAC6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1nc(Nc2cc(C3CCCCC3N)nc(-c3ccccc3C(F)(F)F)n2)n[nH]1
InChIInChI=1S/C20H22F3N7/c1-11-25-19(30-29-11)28-17-10-16(13-7-3-5-9-15(13)24)26-18(27-17)12-6-2-4-8-14(12)20(21,22)23/h2,4,6,8,10,13,15H,3,5,7,9,24H2,1H3,(H2,25,26,27,28,29,30)
InChIKeyDEORBZPVYVCTQY-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.32
Rot. Bonds4

About 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine

6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (PubChem CID 11955390) has the molecular formula C20H22F3N7 and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
PubChem CID11955390
Molecular FormulaC20H22F3N7
Molecular Weight417.44 g/mol
Exact Mass417.19
IUPAC Name6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
SMILESCc1nc(Nc2cc(C3CCCCC3N)nc(-c3ccccc3C(F)(F)F)n2)n[nH]1
InChIInChI=1S/C20H22F3N7/c1-11-25-19(30-29-11)28-17-10-16(13-7-3-5-9-15(13)24)26-18(27-17)12-6-2-4-8-14(12)20(21,22)23/h2,4,6,8,10,13,15H,3,5,7,9,24H2,1H3,(H2,25,26,27,28,29,30)
InChIKeyDEORBZPVYVCTQY-UHFFFAOYSA-N
XLogP4.32
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine (CID 11955390) is 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is Cc1nc(Nc2cc(C3CCCCC3N)nc(-c3ccccc3C(F)(F)F)n2)n[nH]1.
What is the InChIKey of 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
The InChIKey is DEORBZPVYVCTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7/c1-11-25-19(30-29-11)28-17-10-16(13-7-3-5-9-15(13)24)26-18(27-17)12-6-2-4-8-14(12)20(21,22)23/h2,4,6,8,10,13,15H,3,5,7,9,24H2,1H3,(H2,25,26,27,28,29,30).
What are the key properties of 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine?
6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine has a molecular weight of 417.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminocyclohexyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 11955390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).