4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid

C19H17N5O2S — CID 87981733

IUPAC4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
SMILESN#CC(=C1NC(c2ccccc2)=CS1)c1ccnc(NCCCC(=O)O)n1
InChIInChI=1S/C19H17N5O2S/c20-11-14(18-23-16(12-27-18)13-5-2-1-3-6-13)15-8-10-22-19(24-15)21-9-4-7-17(25)26/h1-3,5-6,8,10,12,23H,4,7,9H2,(H,25,26)(H,21,22,24)
InChIKeyGJJXFLNPANWVHI-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.28
Rot. Bonds7

About 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid

4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid (PubChem CID 87981733) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
PubChem CID87981733
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
SMILESN#CC(=C1NC(c2ccccc2)=CS1)c1ccnc(NCCCC(=O)O)n1
InChIInChI=1S/C19H17N5O2S/c20-11-14(18-23-16(12-27-18)13-5-2-1-3-6-13)15-8-10-22-19(24-15)21-9-4-7-17(25)26/h1-3,5-6,8,10,12,23H,4,7,9H2,(H,25,26)(H,21,22,24)
InChIKeyGJJXFLNPANWVHI-UHFFFAOYSA-N
XLogP3.28
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid (CID 87981733) is 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid is N#CC(=C1NC(c2ccccc2)=CS1)c1ccnc(NCCCC(=O)O)n1.
What is the InChIKey of 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid?
The InChIKey is GJJXFLNPANWVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2S/c20-11-14(18-23-16(12-27-18)13-5-2-1-3-6-13)15-8-10-22-19(24-15)21-9-4-7-17(25)26/h1-3,5-6,8,10,12,23H,4,7,9H2,(H,25,26)(H,21,22,24).
What are the key properties of 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid?
4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 379.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 87981733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).