3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol

C9H12ClF2N3O — CID 162513940

IUPAC3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol
SMILESCc1nc(NCCCO)c(Cl)c(C(F)F)n1
InChIInChI=1S/C9H12ClF2N3O/c1-5-14-7(8(11)12)6(10)9(15-5)13-3-2-4-16/h8,16H,2-4H2,1H3,(H,13,14,15)
InChIKeyYKLSUZWULKIHLD-UHFFFAOYSA-N
MW251.66 g/mol
LogP2.17
Rot. Bonds5

About 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol

3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol (PubChem CID 162513940) has the molecular formula C9H12ClF2N3O and a molecular weight of 251.66 g/mol. Its IUPAC name is 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol
PubChem CID162513940
Molecular FormulaC9H12ClF2N3O
Molecular Weight251.66 g/mol
Exact Mass251.06
IUPAC Name3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol
SMILESCc1nc(NCCCO)c(Cl)c(C(F)F)n1
InChIInChI=1S/C9H12ClF2N3O/c1-5-14-7(8(11)12)6(10)9(15-5)13-3-2-4-16/h8,16H,2-4H2,1H3,(H,13,14,15)
InChIKeyYKLSUZWULKIHLD-UHFFFAOYSA-N
XLogP2.17
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-butyl-5-chloro-6-methylpyrimidine-2,4-diamine
CID 135271004
3-((5-Chloro-6-(difluoromethyl)pyrimidin-4-yl)amino)propan-1-ol
CID 171390658
5-chloro-N~4~-(3-methoxy-2,2-dimethylpropyl)-6-methylpyrimidine-2,4-diamine
CID 122558047
2-[[5-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethanol
CID 67876114
(2S)-1-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 162513921
1-[[5-Chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-2-ol
CID 162513929
2-[[5-Chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol
CID 162514057
5-chloro-6-(difluoromethyl)-4-N-ethylpyrimidine-2,4-diamine
CID 174832872
1-[[5-Chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 175179778
(2R)-2-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol
CID 175780805
(2R)-1-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-2-ol
CID 175798716
N-ethyl-5-fluoro-2-(2-methoxyethyl)-6-methylpyrimidin-4-amine
CID 65998399

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol (CID 162513940) is 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol is Cc1nc(NCCCO)c(Cl)c(C(F)F)n1.
What is the InChIKey of 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is YKLSUZWULKIHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3O/c1-5-14-7(8(11)12)6(10)9(15-5)13-3-2-4-16/h8,16H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol?
3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 251.66 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-(difluoromethyl)-2-methylpyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 162513940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).