4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid

C22H19FN4O4 — CID 90101286

IUPAC4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIInChI=1S/C22H19FN4O4/c1-13-8-15(4-7-17(13)23)11-25-21(29)19-9-18(26-12-27-19)20(28)24-10-14-2-5-16(6-3-14)22(30)31/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,29)(H,30,31)
InChIKeyLXZKIXQSLYEDMA-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.48
Rot. Bonds7

About 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid

4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 90101286) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
PubChem CID90101286
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ncn2)ccc1F
InChIInChI=1S/C22H19FN4O4/c1-13-8-15(4-7-17(13)23)11-25-21(29)19-9-18(26-12-27-19)20(28)24-10-14-2-5-16(6-3-14)22(30)31/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,29)(H,30,31)
InChIKeyLXZKIXQSLYEDMA-UHFFFAOYSA-N
XLogP2.48
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide)
CID 5289110
N4,N6-Bis((3-methylphenyl)methyl)pyrimidine-4,6-dicarboxamide
CID 5289109
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
4-[[4-Oxo-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11540282
4-[[6-[(3-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11561070
4-[[6-[(4-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11618883
4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
4-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440660
3-[(2Z)-2-[5-[(2-aminopyrimidin-4-yl)methylcarbamoyl]-2-oxo-1H-indol-3-ylidene]ethyl]benzoic acid
CID 168283482
US8822534, Example 5-12
CID 59607908

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid (CID 90101286) is 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ncn2)ccc1F.
What is the InChIKey of 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LXZKIXQSLYEDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-13-8-15(4-7-17(13)23)11-25-21(29)19-9-18(26-12-27-19)20(28)24-10-14-2-5-16(6-3-14)22(30)31/h2-9,12H,10-11H2,1H3,(H,24,28)(H,25,29)(H,30,31).
What are the key properties of 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 422.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 90101286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).