4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

C21H18ClN3O2 — CID 137094438

IUPAC4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1C1=NC(c2cccnc2)NC(c2cc(Cl)ccc2O)C1
InChIInChI=1S/C21H18ClN3O2/c22-14-7-8-20(27)16(10-14)18-11-17(15-5-1-2-6-19(15)26)24-21(25-18)13-4-3-9-23-12-13/h1-10,12,18,21,25-27H,11H2
InChIKeyVCHHFFJNWJRHPR-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.37
Rot. Bonds3

About 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol

4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 137094438) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID137094438
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESOc1ccccc1C1=NC(c2cccnc2)NC(c2cc(Cl)ccc2O)C1
InChIInChI=1S/C21H18ClN3O2/c22-14-7-8-20(27)16(10-14)18-11-17(15-5-1-2-6-19(15)26)24-21(25-18)13-4-3-9-23-12-13/h1-10,12,18,21,25-27H,11H2
InChIKeyVCHHFFJNWJRHPR-UHFFFAOYSA-N
XLogP4.37
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 137094438) is 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is Oc1ccccc1C1=NC(c2cccnc2)NC(c2cc(Cl)ccc2O)C1.
What is the InChIKey of 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is VCHHFFJNWJRHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c22-14-7-8-20(27)16(10-14)18-11-17(15-5-1-2-6-19(15)26)24-21(25-18)13-4-3-9-23-12-13/h1-10,12,18,21,25-27H,11H2.
What are the key properties of 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 379.85 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(2-hydroxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 137094438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).