2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide

C21H34FN5O2 — CID 118376122

IUPAC2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
SMILESCCC1(F)CCC(C)(Nc2ncc(C(N)=O)c(NC3CCC[C@](C)(O)C3)n2)CC1
InChIInChI=1S/C21H34FN5O2/c1-4-21(22)10-8-19(2,9-11-21)27-18-24-13-15(16(23)28)17(26-18)25-14-6-5-7-20(3,29)12-14/h13-14,29H,4-12H2,1-3H3,(H2,23,28)(H2,24,25,26,27)/t14?,19?,20-,21?/m0/s1
InChIKeyMITWPNMNCMRYOG-XWTATZQWSA-N
MW407.53 g/mol
LogP3.54
Rot. Bonds6

About 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide

2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 118376122) has the molecular formula C21H34FN5O2 and a molecular weight of 407.53 g/mol. Its IUPAC name is 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID118376122
Molecular FormulaC21H34FN5O2
Molecular Weight407.53 g/mol
Exact Mass407.27
IUPAC Name2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
SMILESCCC1(F)CCC(C)(Nc2ncc(C(N)=O)c(NC3CCC[C@](C)(O)C3)n2)CC1
InChIInChI=1S/C21H34FN5O2/c1-4-21(22)10-8-19(2,9-11-21)27-18-24-13-15(16(23)28)17(26-18)25-14-6-5-7-20(3,29)12-14/h13-14,29H,4-12H2,1-3H3,(H2,23,28)(H2,24,25,26,27)/t14?,19?,20-,21?/m0/s1
InChIKeyMITWPNMNCMRYOG-XWTATZQWSA-N
XLogP3.54
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242345
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
4-[(3-hydroxy-4,4-dimethylcyclohexyl)amino]-2-[(1-methylcyclopropyl)amino]pyrimidine-5-carboxamide
CID 71237462
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1-methylcyclopentyl)amino]pyrimidine-5-carboxamide
CID 71237293
4-[(3-hydroxycyclohexyl)amino]-2-[(4-methyloxan-4-yl)amino]pyrimidine-5-carboxamide
CID 78044446
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 134192870
2-(1-bicyclo[1.1.1]pentanylamino)-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
CID 71237664
2-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237803
2-[(4-ethoxycyclohexyl)amino]-4-[(1-ethylcyclobutyl)amino]pyrimidine-5-carboxamide
CID 71237764
2-(2-aminopropylamino)-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 70981953

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide (CID 118376122) is 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide is CCC1(F)CCC(C)(Nc2ncc(C(N)=O)c(NC3CCC[C@](C)(O)C3)n2)CC1.
What is the InChIKey of 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is MITWPNMNCMRYOG-XWTATZQWSA-N. The full InChI is InChI=1S/C21H34FN5O2/c1-4-21(22)10-8-19(2,9-11-21)27-18-24-13-15(16(23)28)17(26-18)25-14-6-5-7-20(3,29)12-14/h13-14,29H,4-12H2,1-3H3,(H2,23,28)(H2,24,25,26,27)/t14?,19?,20-,21?/m0/s1.
What are the key properties of 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide?
2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 407.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 118376122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).