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

C17H29N5O2 — CID 71237447

IUPAC4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
SMILESCCC(C)(C)Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1
InChIInChI=1S/C17H29N5O2/c1-5-17(3,4)22-16-19-9-12(14(18)24)15(21-16)20-11-7-6-10(2)13(23)8-11/h9-11,13,23H,5-8H2,1-4H3,(H2,18,24)(H2,19,20,21,22)/t10-,11-,13-/m1/s1
InChIKeyAWBZWIZTZVOVAO-NQBHXWOUSA-N
MW335.45 g/mol
LogP2.14
Rot. Bonds6

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

4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide (PubChem CID 71237447) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
PubChem CID71237447
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
SMILESCCC(C)(C)Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1
InChIInChI=1S/C17H29N5O2/c1-5-17(3,4)22-16-19-9-12(14(18)24)15(21-16)20-11-7-6-10(2)13(23)8-11/h9-11,13,23H,5-8H2,1-4H3,(H2,18,24)(H2,19,20,21,22)/t10-,11-,13-/m1/s1
InChIKeyAWBZWIZTZVOVAO-NQBHXWOUSA-N
XLogP2.14
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide (CID 71237447) is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide is CCC(C)(C)Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1.
What is the InChIKey of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide?
The InChIKey is AWBZWIZTZVOVAO-NQBHXWOUSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-5-17(3,4)22-16-19-9-12(14(18)24)15(21-16)20-11-7-6-10(2)13(23)8-11/h9-11,13,23H,5-8H2,1-4H3,(H2,18,24)(H2,19,20,21,22)/t10-,11-,13-/m1/s1.
What are the key properties of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide?
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 71237447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).