1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

Name: 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₀ClN₃O — CID 118443721

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

SMILESCC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1

InChIInChI=1S/C20H20ClN3O/c1-19(2,3)20(25,16-11-22-13-23-12-16)18-9-6-15(10-24-18)14-4-7-17(21)8-5-14/h4-13,25H,1-3H3

InChIKeyAYTTWKNDAHDECP-UHFFFAOYSA-N

MW353.85 g/mol

LogP4.47

Rot. Bonds3

About 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol

1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (PubChem CID 118443721) has the molecular formula C₂₀H₂₀ClN₃O and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.

Molecular Properties

Compound Name	1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
PubChem CID	118443721
Molecular Formula	C₂₀H₂₀ClN₃O
Molecular Weight	353.85 g/mol
Exact Mass	353.13
IUPAC Name	1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol
SMILES	CC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1
InChI	InChI=1S/C20H20ClN3O/c1-19(2,3)20(25,16-11-22-13-23-12-16)18-9-6-15(10-24-18)14-4-7-17(21)8-5-14/h4-13,25H,1-3H3
InChIKey	AYTTWKNDAHDECP-UHFFFAOYSA-N
XLogP	4.47
TPSA	58.90 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.85
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?

The IUPAC name of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol (CID 118443721) is 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol.

What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?

The canonical SMILES for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is CC(C)(C)C(O)(c1cncnc1)c1ccc(-c2ccc(Cl)cc2)cn1.

What is the InChIKey of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?

The InChIKey is AYTTWKNDAHDECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-19(2,3)20(25,16-11-22-13-23-12-16)18-9-6-15(10-24-18)14-4-7-17(21)8-5-14/h4-13,25H,1-3H3.

What are the key properties of 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol?

1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol has a molecular weight of 353.85 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-chlorophenyl)-2-pyridinyl]-2,2-dimethyl-1-pyrimidin-5-ylpropan-1-ol is sourced from PubChem (CID 118443721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118443721 — identifiers, structure, computed properties (public domain)

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