2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid

C18H18N4O6 — CID 167831076

IUPAC2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid
SMILESCOc1cc(OC)nc(C(=O)NC2CN(C(=O)c3ccccc3C(=O)O)C2)n1
InChIInChI=1S/C18H18N4O6/c1-27-13-7-14(28-2)21-15(20-13)16(23)19-10-8-22(9-10)17(24)11-5-3-4-6-12(11)18(25)26/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,25,26)
InChIKeyGDHCLZVRQNHFMV-UHFFFAOYSA-N
MW386.36 g/mol
LogP0.45
Rot. Bonds6

About 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid

2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid (PubChem CID 167831076) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid
PubChem CID167831076
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid
SMILESCOc1cc(OC)nc(C(=O)NC2CN(C(=O)c3ccccc3C(=O)O)C2)n1
InChIInChI=1S/C18H18N4O6/c1-27-13-7-14(28-2)21-15(20-13)16(23)19-10-8-22(9-10)17(24)11-5-3-4-6-12(11)18(25)26/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,25,26)
InChIKeyGDHCLZVRQNHFMV-UHFFFAOYSA-N
XLogP0.45
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid with MolForge

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Related Compounds

2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
CID 107214692
N-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
CID 20850303
2-(4-methoxypiperidine-1-carbonyl)benzoic acid
CID 43372663
2-[4-[(2-fluorobenzoyl)amino]piperidine-1-carbonyl]benzoic acid
CID 113083297
(4,6-dimethoxypyrimidin-2-yl)-(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 136561116
(2-methoxyquinolin-4-yl)-(3-pyridin-4-ylazetidin-1-yl)methanone
CID 119068199
2-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 113083190
2-chlorobenzoic acid;4,6-dimethoxypyrimidin-2-amine
CID 139146085
2-(4,6-dimethoxypyrimidin-2-yl)selanylbenzoic acid
CID 162373277
2-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083237
methyl 2-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carbonyl]benzoate
CID 121160877
2-[4-(cyclopropanecarbonylamino)piperidine-1-carbonyl]benzoic acid
CID 113083284

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid (CID 167831076) is 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid is COc1cc(OC)nc(C(=O)NC2CN(C(=O)c3ccccc3C(=O)O)C2)n1.
What is the InChIKey of 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid?
The InChIKey is GDHCLZVRQNHFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-27-13-7-14(28-2)21-15(20-13)16(23)19-10-8-22(9-10)17(24)11-5-3-4-6-12(11)18(25)26/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,25,26).
What are the key properties of 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid?
2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid has a molecular weight of 386.36 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,6-dimethoxypyrimidine-2-carbonyl)amino]azetidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 167831076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).