4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide

C15H20F3N5O2 — CID 130206512

IUPAC4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide
SMILESC=C(Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1)C(F)(F)F
InChIInChI=1S/C15H20F3N5O2/c1-7-3-4-9(5-11(7)24)22-13-10(12(19)25)6-20-14(23-13)21-8(2)15(16,17)18/h6-7,9,11,24H,2-5H2,1H3,(H2,19,25)(H2,20,21,22,23)/t7-,9-,11-/m1/s1
InChIKeyWMMYXKPASNGUDK-BCMRRPTOSA-N
MW359.35 g/mol
LogP2.02
Rot. Bonds5

About 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide

4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 130206512) has the molecular formula C15H20F3N5O2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide
PubChem CID130206512
Molecular FormulaC15H20F3N5O2
Molecular Weight359.35 g/mol
Exact Mass359.16
IUPAC Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide
SMILESC=C(Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1)C(F)(F)F
InChIInChI=1S/C15H20F3N5O2/c1-7-3-4-9(5-11(7)24)22-13-10(12(19)25)6-20-14(23-13)21-8(2)15(16,17)18/h6-7,9,11,24H,2-5H2,1H3,(H2,19,25)(H2,20,21,22,23)/t7-,9-,11-/m1/s1
InChIKeyWMMYXKPASNGUDK-BCMRRPTOSA-N
XLogP2.02
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide (CID 130206512) is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide is C=C(Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1)C(F)(F)F.
What is the InChIKey of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is WMMYXKPASNGUDK-BCMRRPTOSA-N. The full InChI is InChI=1S/C15H20F3N5O2/c1-7-3-4-9(5-11(7)24)22-13-10(12(19)25)6-20-14(23-13)21-8(2)15(16,17)18/h6-7,9,11,24H,2-5H2,1H3,(H2,19,25)(H2,20,21,22,23)/t7-,9-,11-/m1/s1.
What are the key properties of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide?
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 359.35 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 130206512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).