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

C22H21N3O2 — CID 20970464

IUPAC2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1cccc(C2=NC(c3cccnc3)NC(c3ccccc3O)C2)c1
InChIInChI=1S/C22H21N3O2/c1-27-17-8-4-6-15(12-17)19-13-20(18-9-2-3-10-21(18)26)25-22(24-19)16-7-5-11-23-14-16/h2-12,14,20,22,25-26H,13H2,1H3
InChIKeyXMXMJLSJLRCKJH-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.02
Rot. Bonds4

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

2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (PubChem CID 20970464) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
PubChem CID20970464
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
SMILESCOc1cccc(C2=NC(c3cccnc3)NC(c3ccccc3O)C2)c1
InChIInChI=1S/C22H21N3O2/c1-27-17-8-4-6-15(12-17)19-13-20(18-9-2-3-10-21(18)26)25-22(24-19)16-7-5-11-23-14-16/h2-12,14,20,22,25-26H,13H2,1H3
InChIKeyXMXMJLSJLRCKJH-UHFFFAOYSA-N
XLogP4.02
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
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 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The IUPAC name of 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol (CID 20970464) is 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The canonical SMILES for 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is COc1cccc(C2=NC(c3cccnc3)NC(c3ccccc3O)C2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
The InChIKey is XMXMJLSJLRCKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-27-17-8-4-6-15(12-17)19-13-20(18-9-2-3-10-21(18)26)25-22(24-19)16-7-5-11-23-14-16/h2-12,14,20,22,25-26H,13H2,1H3.
What are the key properties of 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol?
2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol has a molecular weight of 359.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)-2-pyridin-3-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol is sourced from PubChem (CID 20970464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).