3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid

C16H15F2N5O4 — CID 21070514

IUPAC3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CN(C(=O)O)C2)nc1N
InChIInChI=1S/C16H15F2N5O4/c1-27-10-3-2-9(17)12(18)11(10)13(24)8-4-20-15(22-14(8)19)21-7-5-23(6-7)16(25)26/h2-4,7H,5-6H2,1H3,(H,25,26)(H3,19,20,21,22)
InChIKeySAHBEVFKAFGEOY-UHFFFAOYSA-N
MW379.32 g/mol
LogP1.35
Rot. Bonds5

About 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid

3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid (PubChem CID 21070514) has the molecular formula C16H15F2N5O4 and a molecular weight of 379.32 g/mol. Its IUPAC name is 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid
PubChem CID21070514
Molecular FormulaC16H15F2N5O4
Molecular Weight379.32 g/mol
Exact Mass379.11
IUPAC Name3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid
SMILESCOc1ccc(F)c(F)c1C(=O)c1cnc(NC2CN(C(=O)O)C2)nc1N
InChIInChI=1S/C16H15F2N5O4/c1-27-10-3-2-9(17)12(18)11(10)13(24)8-4-20-15(22-14(8)19)21-7-5-23(6-7)16(25)26/h2-4,7H,5-6H2,1H3,(H,25,26)(H3,19,20,21,22)
InChIKeySAHBEVFKAFGEOY-UHFFFAOYSA-N
XLogP1.35
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid with MolForge

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Related Compounds

[4-amino-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 21070492
4-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 10363028
[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 10052966
[4-amino-2-[[1-[3-[[(2R)-1-hydroxybutan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 58777606
4-[[4-amino-5-(5-fluoro-2-methoxy-4-methylbenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 21070380
[4-amino-2-[[1-(3-chloropropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone;[4-amino-2-[[1-[3-[[(2R)-1-hydroxypropan-2-yl]amino]propylsulfonyl]piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 159957586
1-[4-[[4-amino-5-(2-methoxy-5-methylbenzoyl)pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 21070357
tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 58777628
[4-amino-2-[(4-aminocyclohexyl)amino]pyrimidin-5-yl]-(2-methoxy-5-methylphenyl)methanone
CID 21070475
(2-amino-6-chloro-3-pyridinyl)-(2,3-difluoro-6-methoxyphenyl)methanone
CID 58590826
propyl 4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 10094272
4-[[4-amino-5-(5-fluoro-2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-diaminophosphorylpiperidine-1-carboxamide
CID 142676026

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid (CID 21070514) is 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid is COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CN(C(=O)O)C2)nc1N.
What is the InChIKey of 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid?
The InChIKey is SAHBEVFKAFGEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O4/c1-27-10-3-2-9(17)12(18)11(10)13(24)8-4-20-15(22-14(8)19)21-7-5-23(6-7)16(25)26/h2-4,7H,5-6H2,1H3,(H,25,26)(H3,19,20,21,22).
What are the key properties of 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid?
3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 379.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-(2,3-difluoro-6-methoxybenzoyl)pyrimidin-2-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 21070514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).