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

C17H27N5O3 — CID 71237811

IUPAC4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
SMILESC[C@@H]1CC[C@@H](Nc2nc(NC3CCOCC3)ncc2C(N)=O)C[C@H]1O
InChIInChI=1S/C17H27N5O3/c1-10-2-3-12(8-14(10)23)20-16-13(15(18)24)9-19-17(22-16)21-11-4-6-25-7-5-11/h9-12,14,23H,2-8H2,1H3,(H2,18,24)(H2,19,20,21,22)/t10-,12-,14-/m1/s1
InChIKeyZJVKBSHAFKRKFV-MPKXVKKWSA-N
MW349.44 g/mol
LogP1.13
Rot. Bonds5

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

4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide (PubChem CID 71237811) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
PubChem CID71237811
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
SMILESC[C@@H]1CC[C@@H](Nc2nc(NC3CCOCC3)ncc2C(N)=O)C[C@H]1O
InChIInChI=1S/C17H27N5O3/c1-10-2-3-12(8-14(10)23)20-16-13(15(18)24)9-19-17(22-16)21-11-4-6-25-7-5-11/h9-12,14,23H,2-8H2,1H3,(H2,18,24)(H2,19,20,21,22)/t10-,12-,14-/m1/s1
InChIKeyZJVKBSHAFKRKFV-MPKXVKKWSA-N
XLogP1.13
TPSA122.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

4-[[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237204
4-[(4-ethoxycyclohexyl)amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 71236629
2-(cyclopropylmethylamino)-4-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242409
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1-methylcyclopentyl)amino]pyrimidine-5-carboxamide
CID 71237293
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide
CID 130206512
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
CID 71237447
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 71237996
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
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
4-[(3-ethylcyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71244293
2-[(4-ethoxycyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 66576009
2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 140838077

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide (CID 71237811) is 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide is C[C@@H]1CC[C@@H](Nc2nc(NC3CCOCC3)ncc2C(N)=O)C[C@H]1O.
What is the InChIKey of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide?
The InChIKey is ZJVKBSHAFKRKFV-MPKXVKKWSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-10-2-3-12(8-14(10)23)20-16-13(15(18)24)9-19-17(22-16)21-11-4-6-25-7-5-11/h9-12,14,23H,2-8H2,1H3,(H2,18,24)(H2,19,20,21,22)/t10-,12-,14-/m1/s1.
What are the key properties of 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide?
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide has a molecular weight of 349.44 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 71237811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).