2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide

C17H29N5O2 — CID 134192870

IUPAC2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@@]1(C)O
InChIInChI=1S/C17H29N5O2/c1-10-6-7-11(8-17(10,5)24)20-14-12(13(18)23)9-19-15(21-14)22-16(2,3)4/h9-11,24H,6-8H2,1-5H3,(H2,18,23)(H2,19,20,21,22)/t10-,11?,17-/m1/s1
InChIKeyMERLFXSYDYHQTD-GTWKIAHVSA-N
MW335.45 g/mol
LogP2.14
Rot. Bonds4

About 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide

2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide (PubChem CID 134192870) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
PubChem CID134192870
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
SMILESC[C@@H]1CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@@]1(C)O
InChIInChI=1S/C17H29N5O2/c1-10-6-7-11(8-17(10,5)24)20-14-12(13(18)23)9-19-15(21-14)22-16(2,3)4/h9-11,24H,6-8H2,1-5H3,(H2,18,23)(H2,19,20,21,22)/t10-,11?,17-/m1/s1
InChIKeyMERLFXSYDYHQTD-GTWKIAHVSA-N
XLogP2.14
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 140838077
2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242345
2-(tert-butylamino)-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carboxamide
CID 71237164
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
CID 71237447
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
4-[(4-aminocyclohexyl)amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 66576316
2-(tert-butylamino)-4-[(1-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(3-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(4-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 158971971
2-(tert-butylamino)-4-[[3-methyl-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[[(4S,5R)-1,2,2,3,3,4,6,6-octadeuterio-5-hydroxy-5-methyl-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[[(3R,4R)-2,2,5,5-tetradeuterio-3-hydroxy-3-methyl-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;4-[[(3R,4R)-2,2,5,5-tetradeuterio-3-hydroxy-3-methyl-4-(trideuteriomethyl)cyclohexyl]amino]-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)amino]pyrimidine-5-carboxamide
CID 161314690
4-[[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237204

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide (CID 134192870) is 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide is C[C@@H]1CCC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@@]1(C)O.
What is the InChIKey of 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide?
The InChIKey is MERLFXSYDYHQTD-GTWKIAHVSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-10-6-7-11(8-17(10,5)24)20-14-12(13(18)23)9-19-15(21-14)22-16(2,3)4/h9-11,24H,6-8H2,1-5H3,(H2,18,23)(H2,19,20,21,22)/t10-,11?,17-/m1/s1.
What are the key properties of 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide?
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 134192870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).