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

C8H10ClF2N3O — CID 171390658

IUPAC3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCNc1ncnc(C(F)F)c1Cl
InChIInChI=1S/C8H10ClF2N3O/c9-5-6(7(10)11)13-4-14-8(5)12-2-1-3-15/h4,7,15H,1-3H2,(H,12,13,14)
InChIKeyBRUCOQCPVCLWMS-UHFFFAOYSA-N
MW237.64 g/mol
LogP1.86
Rot. Bonds5

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

3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol (PubChem CID 171390658) has the molecular formula C8H10ClF2N3O and a molecular weight of 237.64 g/mol. Its IUPAC name is 3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
PubChem CID171390658
Molecular FormulaC8H10ClF2N3O
Molecular Weight237.64 g/mol
Exact Mass237.05
IUPAC Name3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol
SMILESOCCCNc1ncnc(C(F)F)c1Cl
InChIInChI=1S/C8H10ClF2N3O/c9-5-6(7(10)11)13-4-14-8(5)12-2-1-3-15/h4,7,15H,1-3H2,(H,12,13,14)
InChIKeyBRUCOQCPVCLWMS-UHFFFAOYSA-N
XLogP1.86
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol (CID 171390658) is 3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol is OCCCNc1ncnc(C(F)F)c1Cl.
What is the InChIKey of 3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
The InChIKey is BRUCOQCPVCLWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF2N3O/c9-5-6(7(10)11)13-4-14-8(5)12-2-1-3-15/h4,7,15H,1-3H2,(H,12,13,14).
What are the key properties of 3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol?
3-[[5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]propan-1-ol has a molecular weight of 237.64 g/mol, XLogP of 1.86, 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)pyrimidin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 171390658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).