2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid

C16H15N3O3 — CID 166275729

IUPAC2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)NC1(c2ncccn2)CC1
InChIInChI=1S/C16H15N3O3/c1-10-11(4-2-5-12(10)14(21)22)13(20)19-16(6-7-16)15-17-8-3-9-18-15/h2-5,8-9H,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyFEAYTMHCPRFULQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.90
Rot. Bonds4

About 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid

2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid (PubChem CID 166275729) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid
PubChem CID166275729
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C(=O)NC1(c2ncccn2)CC1
InChIInChI=1S/C16H15N3O3/c1-10-11(4-2-5-12(10)14(21)22)13(20)19-16(6-7-16)15-17-8-3-9-18-15/h2-5,8-9H,6-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyFEAYTMHCPRFULQ-UHFFFAOYSA-N
XLogP1.90
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid?
The IUPAC name of 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid (CID 166275729) is 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid is Cc1c(C(=O)O)cccc1C(=O)NC1(c2ncccn2)CC1.
What is the InChIKey of 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid?
The InChIKey is FEAYTMHCPRFULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-10-11(4-2-5-12(10)14(21)22)13(20)19-16(6-7-16)15-17-8-3-9-18-15/h2-5,8-9H,6-7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid?
2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]benzoic acid is sourced from PubChem (CID 166275729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).