2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

C19H27F3N4O2 — CID 70842993

IUPAC2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESC[C@@H]1CCC[C@H](Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)C1
InChIInChI=1S/C19H27F3N4O2/c1-12-3-2-4-14(9-12)25-18-24-11-15(16(26-18)19(20,21)22)17(27)23-10-13-5-7-28-8-6-13/h11-14H,2-10H2,1H3,(H,23,27)(H,24,25,26)/t12-,14+/m1/s1
InChIKeyRMSWRQBGKKOOKW-OCCSQVGLSA-N
MW400.45 g/mol
LogP3.64
Rot. Bonds5

About 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 70842993) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID70842993
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESC[C@@H]1CCC[C@H](Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)C1
InChIInChI=1S/C19H27F3N4O2/c1-12-3-2-4-14(9-12)25-18-24-11-15(16(26-18)19(20,21)22)17(27)23-10-13-5-7-28-8-6-13/h11-14H,2-10H2,1H3,(H,23,27)(H,24,25,26)/t12-,14+/m1/s1
InChIKeyRMSWRQBGKKOOKW-OCCSQVGLSA-N
XLogP3.64
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-1,9-dioxaspiro[5.5]undec-4-yl-4-methyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 70750873
4-methyl-N-[rel-(3R,4S)-4-propyl-1-(4,4,4-trifluorobutyl)-3-pyrrolidinyl]-5-pyrimidinecarboxamide hydrochloride
CID 72841861
4-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]pyrimidine-5-carboxamide
CID 74238262
2-amino-N-[(1S,2R)-2-(methoxymethyl)cyclopentyl]-4-methylpyrimidine-5-carboxamide
CID 164641585
[2-(1-Adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 46931300
[2-(1-Adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46931520
2-Chloro-trifluoromethyl-pyrimidine-5-carboxylic acid cyclohexylmethyl-amide
CID 57982581
2-Chloro-4-trifluoromethyl-pyrimidin-5-carboxylic acid (tetrahydropyran-4-ylmethyl)-amide
CID 57982687
[2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168699
[2-[(1-Methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168718
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 58168751
[2-(2-Adamantylamino)-4-(trifluoromethyl)pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 58168762

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 70842993) is 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is C[C@@H]1CCC[C@H](Nc2ncc(C(=O)NCC3CCOCC3)c(C(F)(F)F)n2)C1.
What is the InChIKey of 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is RMSWRQBGKKOOKW-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-12-3-2-4-14(9-12)25-18-24-11-15(16(26-18)19(20,21)22)17(27)23-10-13-5-7-28-8-6-13/h11-14H,2-10H2,1H3,(H,23,27)(H,24,25,26)/t12-,14+/m1/s1.
What are the key properties of 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-methylcyclohexyl]amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 70842993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).