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

C8H12ClN3O — CID 130009236

IUPAC3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol
SMILESCc1cc(Cl)nc(NCCCO)n1
InChIInChI=1S/C8H12ClN3O/c1-6-5-7(9)12-8(11-6)10-3-2-4-13/h5,13H,2-4H2,1H3,(H,10,11,12)
InChIKeyPTXXQLWIXXKXNM-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.23
Rot. Bonds4

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

3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol (PubChem CID 130009236) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol
PubChem CID130009236
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol
SMILESCc1cc(Cl)nc(NCCCO)n1
InChIInChI=1S/C8H12ClN3O/c1-6-5-7(9)12-8(11-6)10-3-2-4-13/h5,13H,2-4H2,1H3,(H,10,11,12)
InChIKeyPTXXQLWIXXKXNM-UHFFFAOYSA-N
XLogP1.23
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.23
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-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol?
The IUPAC name of 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol (CID 130009236) is 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol is Cc1cc(Cl)nc(NCCCO)n1.
What is the InChIKey of 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol?
The InChIKey is PTXXQLWIXXKXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6-5-7(9)12-8(11-6)10-3-2-4-13/h5,13H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol?
3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol has a molecular weight of 201.66 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]propan-1-ol is sourced from PubChem (CID 130009236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).