4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide

C21H29F3N4O3 — CID 71244299

IUPAC4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCC(Nc2nc(C=C3CCC(OCC(F)(F)F)CC3)ncc2C(N)=O)CC1O
InChIInChI=1S/C21H29F3N4O3/c1-12-2-5-14(9-17(12)29)27-20-16(19(25)30)10-26-18(28-20)8-13-3-6-15(7-4-13)31-11-21(22,23)24/h8,10,12,14-15,17,29H,2-7,9,11H2,1H3,(H2,25,30)(H,26,27,28)/b13-8-/t12-,14?,15?,17?/m1/s1
InChIKeyPCJHKUVHDCIKOX-BTLWWZODSA-N
MW442.48 g/mol
LogP3.44
Rot. Bonds6

About 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide

4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide (PubChem CID 71244299) has the molecular formula C21H29F3N4O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide
PubChem CID71244299
Molecular FormulaC21H29F3N4O3
Molecular Weight442.48 g/mol
Exact Mass442.22
IUPAC Name4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCC(Nc2nc(C=C3CCC(OCC(F)(F)F)CC3)ncc2C(N)=O)CC1O
InChIInChI=1S/C21H29F3N4O3/c1-12-2-5-14(9-17(12)29)27-20-16(19(25)30)10-26-18(28-20)8-13-3-6-15(7-4-13)31-11-21(22,23)24/h8,10,12,14-15,17,29H,2-7,9,11H2,1H3,(H2,25,30)(H,26,27,28)/b13-8-/t12-,14?,15?,17?/m1/s1
InChIKeyPCJHKUVHDCIKOX-BTLWWZODSA-N
XLogP3.44
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-methylcyclobutyl)amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237334
4-[[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237204
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide
CID 130206512
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 71237811
2-(cyclopropylmethylamino)-4-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242409
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 71237996
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
CID 71237447
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1-methylcyclopentyl)amino]pyrimidine-5-carboxamide
CID 71237293
2-chloro-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 158793535
2-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 140838077
4-[(3-hydroxycyclopentyl)amino]-2-[[4-(methoxymethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 78044523

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide (CID 71244299) is 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide is C[C@@H]1CCC(Nc2nc(C=C3CCC(OCC(F)(F)F)CC3)ncc2C(N)=O)CC1O.
What is the InChIKey of 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide?
The InChIKey is PCJHKUVHDCIKOX-BTLWWZODSA-N. The full InChI is InChI=1S/C21H29F3N4O3/c1-12-2-5-14(9-17(12)29)27-20-16(19(25)30)10-26-18(28-20)8-13-3-6-15(7-4-13)31-11-21(22,23)24/h8,10,12,14-15,17,29H,2-7,9,11H2,1H3,(H2,25,30)(H,26,27,28)/b13-8-/t12-,14?,15?,17?/m1/s1.
What are the key properties of 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide?
4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexylidene]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71244299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).