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

C24H24N4O7 — CID 121272870

IUPAC3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(NC(=O)c2cnc(C(=O)NCCC(=O)O)[nH]c2=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24N4O7/c1-34-16-7-3-14(4-8-16)20(15-5-9-17(35-2)10-6-15)27-22(31)18-13-26-21(28-23(18)32)24(33)25-12-11-19(29)30/h3-10,13,20H,11-12H2,1-2H3,(H,25,33)(H,27,31)(H,29,30)(H,26,28,32)
InChIKeyXVRBBFGBMIGVFP-UHFFFAOYSA-N
MW480.48 g/mol
LogP1.51
Rot. Bonds10

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

3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 121272870) has the molecular formula C24H24N4O7 and a molecular weight of 480.48 g/mol. Its IUPAC name is 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
PubChem CID121272870
Molecular FormulaC24H24N4O7
Molecular Weight480.48 g/mol
Exact Mass480.16
IUPAC Name3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESCOc1ccc(C(NC(=O)c2cnc(C(=O)NCCC(=O)O)[nH]c2=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24N4O7/c1-34-16-7-3-14(4-8-16)20(15-5-9-17(35-2)10-6-15)27-22(31)18-13-26-21(28-23(18)32)24(33)25-12-11-19(29)30/h3-10,13,20H,11-12H2,1-2H3,(H,25,33)(H,27,31)(H,29,30)(H,26,28,32)
InChIKeyXVRBBFGBMIGVFP-UHFFFAOYSA-N
XLogP1.51
TPSA159.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-[[(6-ethyl-3-pyridinyl)-(4-methoxyphenyl)methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121277677
3-[[5-[bis(4-chlorophenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272853
5-N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-N-(2-oxoethyl)-1H-pyrimidine-2,5-dicarboxamide
CID 129057687
benzene;3-[[5-[(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 145057831
3-[[5-[[(4-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 121272844
2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]ethanesulfonic acid
CID 71533348
N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-(phenylmethoxymethyl)-1H-pyrimidine-5-carboxamide
CID 89463204
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 72879148
5-N-benzhydryl-2-N-(diethoxyphosphanylmethyl)-6-oxo-1H-pyrimidine-2,5-dicarboxamide
CID 129057663
2-[(3-methoxy-3-oxopropyl)carbamoyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 130365728
[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino] propanoate
CID 145057835
ethoxycarbonyloxymethyl 2-[[5-(benzhydrylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]acetate
CID 121276613

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid (CID 121272870) is 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is COc1ccc(C(NC(=O)c2cnc(C(=O)NCCC(=O)O)[nH]c2=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The InChIKey is XVRBBFGBMIGVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7/c1-34-16-7-3-14(4-8-16)20(15-5-9-17(35-2)10-6-15)27-22(31)18-13-26-21(28-23(18)32)24(33)25-12-11-19(29)30/h3-10,13,20H,11-12H2,1-2H3,(H,25,33)(H,27,31)(H,29,30)(H,26,28,32).
What are the key properties of 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 480.48 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[bis(4-methoxyphenyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 121272870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).