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

C16H27N5O2 — CID 140838077

IUPAC2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
SMILES[2H]C1([2H])CC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC(O)C1C
InChIInChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D2
InChIKeyQBBRJRLJWXRSHQ-BFWBPSQCSA-N
MW323.44 g/mol
LogP1.75
Rot. Bonds4

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

2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 140838077) has the molecular formula C16H27N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID140838077
Molecular FormulaC16H27N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
SMILES[2H]C1([2H])CC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC(O)C1C
InChIInChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D2
InChIKeyQBBRJRLJWXRSHQ-BFWBPSQCSA-N
XLogP1.75
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

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-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(2-methylbutan-2-ylamino)pyrimidine-5-carboxamide
CID 71237447
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-[[1,3,3,4,5-pentadeuterio-5-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 140838113
2-(tert-butylamino)-4-[[4-deuterio-3-hydroxy-4-(trideuteriomethyl)cyclohexyl]amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,5,6,6-heptadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,3,6,6-hexadeuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,2,2,6,6-pentadeuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 158580945
2-(tert-butylamino)-4-[[(3R,4R)-3-hydroxy-3,4-dimethylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 134192870
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-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrimidine-5-carboxamide
CID 130206512
4-[[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237204
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-(oxan-4-ylamino)pyrimidine-5-carboxamide
CID 71237811
2-(tert-butylamino)-4-[(2-deuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,3-dideuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(2,2-dideuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide;2-(tert-butylamino)-4-[(1,3,4-trideuterio-3-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 158580928
4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-2-[(1-methylcyclopentyl)amino]pyrimidine-5-carboxamide
CID 71237293

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide (CID 140838077) is 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide is [2H]C1([2H])CC(Nc2nc(NC(C)(C)C)ncc2C(N)=O)CC(O)C1C.
What is the InChIKey of 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is QBBRJRLJWXRSHQ-BFWBPSQCSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/i5D2.
What are the key properties of 2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide?
2-(tert-butylamino)-4-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 1.75, 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-[(3,3-dideuterio-5-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 140838077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).