3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

C22H18Cl2N4O5 — CID 121272853

IUPAC3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C22H18Cl2N4O5/c23-14-5-1-12(2-6-14)18(13-3-7-15(24)8-4-13)27-20(31)16-11-26-19(28-21(16)32)22(33)25-10-9-17(29)30/h1-8,11,18H,9-10H2,(H,25,33)(H,27,31)(H,29,30)(H,26,28,32)
InChIKeyKHIHBMKYANMAPC-UHFFFAOYSA-N
MW489.32 g/mol
LogP2.80
Rot. Bonds8

About 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid

3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 121272853) has the molecular formula C22H18Cl2N4O5 and a molecular weight of 489.32 g/mol. Its IUPAC name is 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
PubChem CID121272853
Molecular FormulaC22H18Cl2N4O5
Molecular Weight489.32 g/mol
Exact Mass488.07
IUPAC Name3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C22H18Cl2N4O5/c23-14-5-1-12(2-6-14)18(13-3-7-15(24)8-4-13)27-20(31)16-11-26-19(28-21(16)32)22(33)25-10-9-17(29)30/h1-8,11,18H,9-10H2,(H,25,33)(H,27,31)(H,29,30)(H,26,28,32)
InChIKeyKHIHBMKYANMAPC-UHFFFAOYSA-N
XLogP2.80
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (CID 121272853) is 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ncc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The InChIKey is KHIHBMKYANMAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O5/c23-14-5-1-12(2-6-14)18(13-3-7-15(24)8-4-13)27-20(31)16-11-26-19(28-21(16)32)22(33)25-10-9-17(29)30/h1-8,11,18H,9-10H2,(H,25,33)(H,27,31)(H,29,30)(H,26,28,32).
What are the key properties of 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 489.32 g/mol, XLogP of 2.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 121272853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).