1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea

C22H22Cl2N4O2 — CID 87956668

IUPAC1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea
SMILESCOc1ccc(N(CC(C)Cc2cnc(Cl)nc2Cl)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H22Cl2N4O2/c1-15(12-16-13-25-21(24)27-20(16)23)14-28(18-8-10-19(30-2)11-9-18)22(29)26-17-6-4-3-5-7-17/h3-11,13,15H,12,14H2,1-2H3,(H,26,29)
InChIKeyPTXPTZUDGCYAMX-UHFFFAOYSA-N
MW445.35 g/mol
LogP5.71
Rot. Bonds7

About 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea

1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea (PubChem CID 87956668) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea.

Molecular Properties

Compound Name1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea
PubChem CID87956668
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea
SMILESCOc1ccc(N(CC(C)Cc2cnc(Cl)nc2Cl)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H22Cl2N4O2/c1-15(12-16-13-25-21(24)27-20(16)23)14-28(18-8-10-19(30-2)11-9-18)22(29)26-17-6-4-3-5-7-17/h3-11,13,15H,12,14H2,1-2H3,(H,26,29)
InChIKeyPTXPTZUDGCYAMX-UHFFFAOYSA-N
XLogP5.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.35
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,4-dichloropyrimidin-5-yl)-2-phenylpropanoate
CID 21044322
(4-chloro-2-methylsulfanylpyrimidin-5-yl)methyl-(4-methoxyphenyl)carbamic acid
CID 154963718
1-(3-chloro-2-methylpropyl)-3-(3-chlorophenyl)-1-phenylurea
CID 13284551
2-[2-[2-(4-methoxyphenoxy)acetyl]hydrazinyl]-2-oxo-N-phenylacetamide
CID 2372591
1-[(4-methoxyphenyl)carbamoyl]-1,3-bis(4-methylphenyl)urea
CID 102245871
N-[3-[4-fluoro-N-(phenylcarbamoyl)anilino]propyl]-2-(4-methoxyphenyl)acetamide
CID 42704529
1-(3,4-dihydro-2H-pyrrol-5-yl)-1-(4-methoxyphenyl)-3-phenylurea
CID 921968
N-(4-methoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 44995857
1-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-1-(4-methoxyphenyl)-3-phenylurea
CID 5244199
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
N,N'-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]oxamide
CID 134218618
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea?
The IUPAC name of 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea (CID 87956668) is 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea.
What is the SMILES notation for 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea?
The canonical SMILES for 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea is COc1ccc(N(CC(C)Cc2cnc(Cl)nc2Cl)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea?
The InChIKey is PTXPTZUDGCYAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c1-15(12-16-13-25-21(24)27-20(16)23)14-28(18-8-10-19(30-2)11-9-18)22(29)26-17-6-4-3-5-7-17/h3-11,13,15H,12,14H2,1-2H3,(H,26,29).
What are the key properties of 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea?
1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea has a molecular weight of 445.35 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dichloropyrimidin-5-yl)-2-methylpropyl]-1-(4-methoxyphenyl)-3-phenylurea is sourced from PubChem (CID 87956668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).