[3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid

C20H17Cl2N5O3 — CID 87189302

IUPAC[3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(NC(=O)CCc2cccc(Nc3nc(Cl)ncc3Cl)c2)c1
InChIInChI=1S/C20H17Cl2N5O3/c21-16-11-23-19(22)27-18(16)25-13-4-1-3-12(9-13)7-8-17(28)24-14-5-2-6-15(10-14)26-20(29)30/h1-6,9-11,26H,7-8H2,(H,24,28)(H,29,30)(H,23,25,27)
InChIKeyVIHLLFMAKRXNOJ-UHFFFAOYSA-N
MW446.29 g/mol
LogP5.19
Rot. Bonds7

About [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid

[3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid (PubChem CID 87189302) has the molecular formula C20H17Cl2N5O3 and a molecular weight of 446.29 g/mol. Its IUPAC name is [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid
PubChem CID87189302
Molecular FormulaC20H17Cl2N5O3
Molecular Weight446.29 g/mol
Exact Mass445.07
IUPAC Name[3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(NC(=O)CCc2cccc(Nc3nc(Cl)ncc3Cl)c2)c1
InChIInChI=1S/C20H17Cl2N5O3/c21-16-11-23-19(22)27-18(16)25-13-4-1-3-12(9-13)7-8-17(28)24-14-5-2-6-15(10-14)26-20(29)30/h1-6,9-11,26H,7-8H2,(H,24,28)(H,29,30)(H,23,25,27)
InChIKeyVIHLLFMAKRXNOJ-UHFFFAOYSA-N
XLogP5.19
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.29
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid with MolForge

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Related Compounds

[3-[2-[5-[(2,5-dichloropyrimidin-4-yl)amino]-2-morpholin-4-ylphenyl]ethyl]phenyl]carbamic acid
CID 87652862
[5-[2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]ethyl]-3-pyridinyl]carbamic acid
CID 87189179
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-3-phenylpropanamide
CID 54795568
2,5-dichloro-N-(3-methylphenyl)pyrimidin-4-amine
CID 79632159
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158579981
N-[3-[[2-(2-chlorophenoxy)acetyl]amino]phenyl]-3-phenylpropanamide
CID 17222861
N-[6-(3-acetamidoanilino)-3-pyridinyl]-3-phenylpropanamide
CID 113020496
N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 114293248
[1-[4-[(2,5-dichloropyrimidin-4-yl)amino]-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]pyrrolidin-3-yl]carbamic acid
CID 87658362
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
2-chloro-N-(3-ethylphenyl)-5-fluoropyrimidin-4-amine
CID 79080610

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid?
The IUPAC name of [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid (CID 87189302) is [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid.
What is the SMILES notation for [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid?
The canonical SMILES for [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid is O=C(O)Nc1cccc(NC(=O)CCc2cccc(Nc3nc(Cl)ncc3Cl)c2)c1.
What is the InChIKey of [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid?
The InChIKey is VIHLLFMAKRXNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3/c21-16-11-23-19(22)27-18(16)25-13-4-1-3-12(9-13)7-8-17(28)24-14-5-2-6-15(10-14)26-20(29)30/h1-6,9-11,26H,7-8H2,(H,24,28)(H,29,30)(H,23,25,27).
What are the key properties of [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid?
[3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid has a molecular weight of 446.29 g/mol, XLogP of 5.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]propanoylamino]phenyl]carbamic acid is sourced from PubChem (CID 87189302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).