2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one

C21H20N2O2 — CID 135437681

IUPAC2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=C(\C)c2nc(C)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20N2O2/c1-14(13-16-9-11-18(25-3)12-10-16)20-22-15(2)19(21(24)23-20)17-7-5-4-6-8-17/h4-13H,1-3H3,(H,22,23,24)/b14-13+
InChIKeyCXISIZFSMMGDQS-BUHFOSPRSA-N
MW332.40 g/mol
LogP4.31
Rot. Bonds4

About 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one

2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one (PubChem CID 135437681) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one
PubChem CID135437681
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=C(\C)c2nc(C)c(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C21H20N2O2/c1-14(13-16-9-11-18(25-3)12-10-16)20-22-15(2)19(21(24)23-20)17-7-5-4-6-8-17/h4-13H,1-3H3,(H,22,23,24)/b14-13+
InChIKeyCXISIZFSMMGDQS-BUHFOSPRSA-N
XLogP4.31
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one (CID 135437681) is 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one is COc1ccc(/C=C(\C)c2nc(C)c(-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one?
The InChIKey is CXISIZFSMMGDQS-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-14(13-16-9-11-18(25-3)12-10-16)20-22-15(2)19(21(24)23-20)17-7-5-4-6-8-17/h4-13H,1-3H3,(H,22,23,24)/b14-13+.
What are the key properties of 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one?
2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one has a molecular weight of 332.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-5-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135437681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).