[1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol

C13H18ClFN6O — CID 86714791

IUPAC[1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol
SMILESCC(C)(C)[C@@H](Cn1cc(CO)nn1)Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H18ClFN6O/c1-13(2,3)10(6-21-5-8(7-22)19-20-21)17-11-9(15)4-16-12(14)18-11/h4-5,10,22H,6-7H2,1-3H3,(H,16,17,18)/t10-/m1/s1
InChIKeyVPKDTUDXPIBTEJ-SNVBAGLBSA-N
MW328.78 g/mol
LogP1.88
Rot. Bonds5

About [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol

[1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol (PubChem CID 86714791) has the molecular formula C13H18ClFN6O and a molecular weight of 328.78 g/mol. Its IUPAC name is [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol
PubChem CID86714791
Molecular FormulaC13H18ClFN6O
Molecular Weight328.78 g/mol
Exact Mass328.12
IUPAC Name[1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol
SMILESCC(C)(C)[C@@H](Cn1cc(CO)nn1)Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H18ClFN6O/c1-13(2,3)10(6-21-5-8(7-22)19-20-21)17-11-9(15)4-16-12(14)18-11/h4-5,10,22H,6-7H2,1-3H3,(H,16,17,18)/t10-/m1/s1
InChIKeyVPKDTUDXPIBTEJ-SNVBAGLBSA-N
XLogP1.88
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol with MolForge

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Related Compounds

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanal
CID 123367991
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentanoate
CID 89401979
2-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]sulfinyl-3,3-dimethylbutanoic acid
CID 89401792
2-chloro-5-fluoro-N-(3-methylpentan-2-yl)pyrimidin-4-amine
CID 79081841
1-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154908
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2,3-dimethylbutan-2-ol
CID 106192316
2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-methylpropanamide
CID 79081460
ethyl (E,4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhex-2-enoate
CID 86714739
2-chloro-5-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-4-amine
CID 79080911
3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]hexan-1-ol
CID 106116858
5-chloro-6-[2-[4-(hydroxymethyl)triazol-1-yl]ethylamino]pyridine-3-carboxylic acid
CID 167932861
1-[4-[(tert-butylamino)methyl]triazol-1-yl]propan-2-ol
CID 66193423

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol?
The IUPAC name of [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol (CID 86714791) is [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol is CC(C)(C)[C@@H](Cn1cc(CO)nn1)Nc1nc(Cl)ncc1F.
What is the InChIKey of [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol?
The InChIKey is VPKDTUDXPIBTEJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18ClFN6O/c1-13(2,3)10(6-21-5-8(7-22)19-20-21)17-11-9(15)4-16-12(14)18-11/h4-5,10,22H,6-7H2,1-3H3,(H,16,17,18)/t10-/m1/s1.
What are the key properties of [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol?
[1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol has a molecular weight of 328.78 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3,3-dimethylbutyl]triazol-4-yl]methanol is sourced from PubChem (CID 86714791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).