N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide

C20H14Cl3N3O3 — CID 505293

IUPACN-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(O)c(Cl)c1)c1ncccn1
InChIInChI=1S/C20H14Cl3N3O3/c21-14-4-2-12(8-15(14)22)11-26(13-3-5-17(27)16(23)9-13)19(29)10-18(28)20-24-6-1-7-25-20/h1-9,27H,10-11H2
InChIKeyKCYRKJNKEFUTAH-UHFFFAOYSA-N
MW450.71 g/mol
LogP4.95
Rot. Bonds6

About N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide

N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505293) has the molecular formula C20H14Cl3N3O3 and a molecular weight of 450.71 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505293
Molecular FormulaC20H14Cl3N3O3
Molecular Weight450.71 g/mol
Exact Mass449.01
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESO=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(O)c(Cl)c1)c1ncccn1
InChIInChI=1S/C20H14Cl3N3O3/c21-14-4-2-12(8-15(14)22)11-26(13-3-5-17(27)16(23)9-13)19(29)10-18(28)20-24-6-1-7-25-20/h1-9,27H,10-11H2
InChIKeyKCYRKJNKEFUTAH-UHFFFAOYSA-N
XLogP4.95
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505293) is N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide is O=C(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(O)c(Cl)c1)c1ncccn1.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is KCYRKJNKEFUTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3N3O3/c21-14-4-2-12(8-15(14)22)11-26(13-3-5-17(27)16(23)9-13)19(29)10-18(28)20-24-6-1-7-25-20/h1-9,27H,10-11H2.
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 450.71 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).