4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one

C21H21ClN2O3 — CID 70901643

IUPAC4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CCc2ccccc2)C(c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C21H21ClN2O3/c1-2-16-19(18(26)10-8-13-6-4-3-5-7-13)20(24-21(27)23-16)14-9-11-17(25)15(22)12-14/h3-7,9,11-12,20,25H,2,8,10H2,1H3,(H2,23,24,27)
InChIKeyXQYWCVQQGMCAKH-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.27
Rot. Bonds6

About 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one

4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70901643) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID70901643
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one
SMILESCCC1=C(C(=O)CCc2ccccc2)C(c2ccc(O)c(Cl)c2)NC(=O)N1
InChIInChI=1S/C21H21ClN2O3/c1-2-16-19(18(26)10-8-13-6-4-3-5-7-13)20(24-21(27)23-16)14-9-11-17(25)15(22)12-14/h3-7,9,11-12,20,25H,2,8,10H2,1H3,(H2,23,24,27)
InChIKeyXQYWCVQQGMCAKH-UHFFFAOYSA-N
XLogP4.27
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

CID 68627033
CID 68627033
CID 68627417
CID 68627417
CID 70693595
CID 70693595
CID 2978271
CID 2978271
CID 2940822
CID 2940822
CID 70680978
CID 70680978
CID 70683099
CID 70683099
CID 70689396
CID 70689396
CID 70691502
CID 70691502
CID 68627106
CID 68627106
CID 2940648
CID 2940648
CID 70689397
CID 70689397

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 70901643) is 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one is CCC1=C(C(=O)CCc2ccccc2)C(c2ccc(O)c(Cl)c2)NC(=O)N1.
What is the InChIKey of 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is XQYWCVQQGMCAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-2-16-19(18(26)10-8-13-6-4-3-5-7-13)20(24-21(27)23-16)14-9-11-17(25)15(22)12-14/h3-7,9,11-12,20,25H,2,8,10H2,1H3,(H2,23,24,27).
What are the key properties of 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one?
4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 384.86 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxyphenyl)-6-ethyl-5-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70901643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).