2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide

C18H27F2N5O2 — CID 71242345

IUPAC2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
SMILESC[C@]1(O)CCCC(Nc2nc(NC3CCC(F)(F)CC3)ncc2C(N)=O)C1
InChIInChI=1S/C18H27F2N5O2/c1-17(27)6-2-3-12(9-17)23-15-13(14(21)26)10-22-16(25-15)24-11-4-7-18(19,20)8-5-11/h10-12,27H,2-9H2,1H3,(H2,21,26)(H2,22,23,24,25)/t12?,17-/m0/s1
InChIKeyYZWJBMSFLDJMDY-TYJDENFWSA-N
MW383.44 g/mol
LogP2.67
Rot. Bonds5

About 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide

2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 71242345) has the molecular formula C18H27F2N5O2 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID71242345
Molecular FormulaC18H27F2N5O2
Molecular Weight383.44 g/mol
Exact Mass383.21
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
SMILESC[C@]1(O)CCCC(Nc2nc(NC3CCC(F)(F)CC3)ncc2C(N)=O)C1
InChIInChI=1S/C18H27F2N5O2/c1-17(27)6-2-3-12(9-17)23-15-13(14(21)26)10-22-16(25-15)24-11-4-7-18(19,20)8-5-11/h10-12,27H,2-9H2,1H3,(H2,21,26)(H2,22,23,24,25)/t12?,17-/m0/s1
InChIKeyYZWJBMSFLDJMDY-TYJDENFWSA-N
XLogP2.67
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[(1R)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237118
4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide;4-[[(1R,3R)-3-hydroxy-3-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 162254042
2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 118376122
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
2-(cyclohexylamino)-4-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 71242271
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 134192870
2-[(4,4-difluorocyclohexyl)amino]-4-[[(5S)-5-hydroxycyclohexen-1-yl]amino]pyrimidine-5-carboxamide
CID 130206496
4-[(4-aminocyclohexyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66576316
2-(2-aminopropylamino)-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 70981953
2-[(4-methoxycyclohexyl)amino]-4-[[(2S)-3-methylbutan-2-yl]amino]pyrimidine-5-carboxamide
CID 71237470
4-[(3-ethylcyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71244293
4-[(4-ethoxycyclohexyl)amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 71236629

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide (CID 71242345) is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide is C[C@]1(O)CCCC(Nc2nc(NC3CCC(F)(F)CC3)ncc2C(N)=O)C1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is YZWJBMSFLDJMDY-TYJDENFWSA-N. The full InChI is InChI=1S/C18H27F2N5O2/c1-17(27)6-2-3-12(9-17)23-15-13(14(21)26)10-22-16(25-15)24-11-4-7-18(19,20)8-5-11/h10-12,27H,2-9H2,1H3,(H2,21,26)(H2,22,23,24,25)/t12?,17-/m0/s1.
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide?
2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 2.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 71242345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).