(4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol

C16H12ClN3O — CID 56682503

IUPAC(4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol
SMILESOC(c1ccc(Cl)cc1)(c1cccnc1)c1cncnc1
InChIInChI=1S/C16H12ClN3O/c17-15-5-3-12(4-6-15)16(21,13-2-1-7-18-8-13)14-9-19-11-20-10-14/h1-11,21H
InChIKeyKQRRAQBITKWGBZ-UHFFFAOYSA-N
MW297.75 g/mol
LogP2.81
Rot. Bonds3

About (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol

(4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol (PubChem CID 56682503) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol.

Molecular Properties

Compound Name(4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol
PubChem CID56682503
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name(4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol
SMILESOC(c1ccc(Cl)cc1)(c1cccnc1)c1cncnc1
InChIInChI=1S/C16H12ClN3O/c17-15-5-3-12(4-6-15)16(21,13-2-1-7-18-8-13)14-9-19-11-20-10-14/h1-11,21H
InChIKeyKQRRAQBITKWGBZ-UHFFFAOYSA-N
XLogP2.81
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol?
The IUPAC name of (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol (CID 56682503) is (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol.
What is the SMILES notation for (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol?
The canonical SMILES for (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol is OC(c1ccc(Cl)cc1)(c1cccnc1)c1cncnc1.
What is the InChIKey of (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol?
The InChIKey is KQRRAQBITKWGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c17-15-5-3-12(4-6-15)16(21,13-2-1-7-18-8-13)14-9-19-11-20-10-14/h1-11,21H.
What are the key properties of (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol?
(4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol has a molecular weight of 297.75 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-pyridin-3-yl-pyrimidin-5-ylmethanol is sourced from PubChem (CID 56682503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).