4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide

C18H30N4O2 — CID 153046627

IUPAC4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
SMILESCCC(C)(C)Nc1ncc(C(N)=O)c(C[C@@H]2CCC[C@](C)(O)C2)n1
InChIInChI=1S/C18H30N4O2/c1-5-17(2,3)22-16-20-11-13(15(19)23)14(21-16)9-12-7-6-8-18(4,24)10-12/h11-12,24H,5-10H2,1-4H3,(H2,19,23)(H,20,21,22)/t12-,18-/m0/s1
InChIKeyVGSQTLYARDZMQG-SGTLLEGYSA-N
MW334.46 g/mol
LogP2.66
Rot. Bonds6

About 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide

4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 153046627) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
PubChem CID153046627
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
SMILESCCC(C)(C)Nc1ncc(C(N)=O)c(C[C@@H]2CCC[C@](C)(O)C2)n1
InChIInChI=1S/C18H30N4O2/c1-5-17(2,3)22-16-20-11-13(15(19)23)14(21-16)9-12-7-6-8-18(4,24)10-12/h11-12,24H,5-10H2,1-4H3,(H2,19,23)(H,20,21,22)/t12-,18-/m0/s1
InChIKeyVGSQTLYARDZMQG-SGTLLEGYSA-N
XLogP2.66
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
CID 71237447
2-(cyclopropylamino)-4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]pyrimidine-5-carboxamide
CID 149008951
2-[(4-ethylcyclohexyl)amino]-4-[[(1S,3S)-3-hydroxycyclohexyl]methyl]pyrimidine-5-carboxamide
CID 162160086
4-[[4-(aminomethyl)cyclohexyl]methyl]-2-(cyclopropylamino)pyrimidine-5-carboxamide
CID 158844038
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 134192870
2-[(4-ethylcyclohexyl)amino]-4-(2,2,3-trimethylbutyl)pyrimidine-5-carboxamide
CID 161486885
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-[(1-ethylcyclobutyl)methyl]-2-[(4-ethylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 157295548
2-[(4-ethyl-4-fluoro-1-methylcyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 118376122
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide (CID 153046627) is 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide is CCC(C)(C)Nc1ncc(C(N)=O)c(C[C@@H]2CCC[C@](C)(O)C2)n1.
What is the InChIKey of 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is VGSQTLYARDZMQG-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-5-17(2,3)22-16-20-11-13(15(19)23)14(21-16)9-12-7-6-8-18(4,24)10-12/h11-12,24H,5-10H2,1-4H3,(H2,19,23)(H,20,21,22)/t12-,18-/m0/s1.
What are the key properties of 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide?
4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3S)-3-hydroxy-3-methylcyclohexyl]methyl]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 153046627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).