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

C22H20N4O5 — CID 10202288

IUPAC4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ncn2)c1
InChIInChI=1S/C22H20N4O5/c1-31-17-4-2-3-15(9-17)12-24-21(28)19-10-18(25-13-26-19)20(27)23-11-14-5-7-16(8-6-14)22(29)30/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28)(H,29,30)
InChIKeyOGHSLEOVEYCDCV-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.04
Rot. Bonds8

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

4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 10202288) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
PubChem CID10202288
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCOc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ncn2)c1
InChIInChI=1S/C22H20N4O5/c1-31-17-4-2-3-15(9-17)12-24-21(28)19-10-18(25-13-26-19)20(27)23-11-14-5-7-16(8-6-14)22(29)30/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28)(H,29,30)
InChIKeyOGHSLEOVEYCDCV-UHFFFAOYSA-N
XLogP2.04
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid (CID 10202288) is 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid is COc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)O)cc3)ncn2)c1.
What is the InChIKey of 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is OGHSLEOVEYCDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-31-17-4-2-3-15(9-17)12-24-21(28)19-10-18(25-13-26-19)20(27)23-11-14-5-7-16(8-6-14)22(29)30/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28)(H,29,30).
What are the key properties of 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid?
4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 420.43 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[(3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10202288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).