1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea

C25H20Cl2N4O3 — CID 53237631

IUPAC1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea
SMILESCN(C(=O)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H20Cl2N4O3/c1-29(20-8-2-17(3-9-20)16-30-15-14-23(32)28-24(30)33)25(34)31(21-10-4-18(26)5-11-21)22-12-6-19(27)7-13-22/h2-15H,16H2,1H3,(H,28,32,33)
InChIKeyODJSLUVSQQLMMD-UHFFFAOYSA-N
MW495.37 g/mol
LogP5.29
Rot. Bonds5

About 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea

1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea (PubChem CID 53237631) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea
PubChem CID53237631
Molecular FormulaC25H20Cl2N4O3
Molecular Weight495.37 g/mol
Exact Mass494.09
IUPAC Name1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea
SMILESCN(C(=O)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C25H20Cl2N4O3/c1-29(20-8-2-17(3-9-20)16-30-15-14-23(32)28-24(30)33)25(34)31(21-10-4-18(26)5-11-21)22-12-6-19(27)7-13-22/h2-15H,16H2,1H3,(H,28,32,33)
InChIKeyODJSLUVSQQLMMD-UHFFFAOYSA-N
XLogP5.29
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea with MolForge

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 103041458
2-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanehydrazide
CID 105352171
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
1-[(4-chlorophenyl)methyl]-1,3-dimethyl-3-phenylurea
CID 580681
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
[(4-chlorophenyl)-methylcarbamoyl]-methylcarbamic acid
CID 70531059
5-[(2,4-dioxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 65293989
1-[(5-chloro-2-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 79580591
1-(selanylmethyl)pyrimidine-2,4-dione
CID 173469434
2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315
[2-(4-chloro-N-methylanilino)-2-oxoethyl] acetate
CID 134104348
2-(2,4-dioxopyrimidin-1-yl)-N-methyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 34500280

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea?
The IUPAC name of 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea (CID 53237631) is 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea.
What is the SMILES notation for 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea?
The canonical SMILES for 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea is CN(C(=O)N(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cn2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea?
The InChIKey is ODJSLUVSQQLMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c1-29(20-8-2-17(3-9-20)16-30-15-14-23(32)28-24(30)33)25(34)31(21-10-4-18(26)5-11-21)22-12-6-19(27)7-13-22/h2-15H,16H2,1H3,(H,28,32,33).
What are the key properties of 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea?
1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea has a molecular weight of 495.37 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-chlorophenyl)-3-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]-3-methylurea is sourced from PubChem (CID 53237631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).