2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid

C19H19N5O3S — CID 58974809

IUPAC2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)O)s3)n2)c1
InChIInChI=1S/C19H19N5O3S/c1-10-6-11(2)8-13(7-10)23-19-20-5-4-14(24-19)18-22-12(3)16(28-18)17(27)21-9-15(25)26/h4-8H,9H2,1-3H3,(H,21,27)(H,25,26)(H,20,23,24)
InChIKeyAGCPDDMFHAIUPQ-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.08
Rot. Bonds6

About 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid

2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid (PubChem CID 58974809) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
PubChem CID58974809
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)O)s3)n2)c1
InChIInChI=1S/C19H19N5O3S/c1-10-6-11(2)8-13(7-10)23-19-20-5-4-14(24-19)18-22-12(3)16(28-18)17(27)21-9-15(25)26/h4-8H,9H2,1-3H3,(H,21,27)(H,25,26)(H,20,23,24)
InChIKeyAGCPDDMFHAIUPQ-UHFFFAOYSA-N
XLogP3.08
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid (CID 58974809) is 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid is Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)NCC(=O)O)s3)n2)c1.
What is the InChIKey of 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
The InChIKey is AGCPDDMFHAIUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-10-6-11(2)8-13(7-10)23-19-20-5-4-14(24-19)18-22-12(3)16(28-18)17(27)21-9-15(25)26/h4-8H,9H2,1-3H3,(H,21,27)(H,25,26)(H,20,23,24).
What are the key properties of 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid?
2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid has a molecular weight of 397.46 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 58974809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).