3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide

C17H18N6O2S — CID 59798233

IUPAC3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide
SMILESCC(C)/N=C(\N)c1c(Nc2ccc(Oc3cncnc3)cc2)s[nH]c1=O
InChIInChI=1S/C17H18N6O2S/c1-10(2)21-15(18)14-16(24)23-26-17(14)22-11-3-5-12(6-4-11)25-13-7-19-9-20-8-13/h3-10,22H,1-2H3,(H2,18,21)(H,23,24)
InChIKeyNPGZFCPUPGAUPC-UHFFFAOYSA-N
MW370.44 g/mol
LogP2.88
Rot. Bonds6

About 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide

3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide (PubChem CID 59798233) has the molecular formula C17H18N6O2S and a molecular weight of 370.44 g/mol. Its IUPAC name is 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide
PubChem CID59798233
Molecular FormulaC17H18N6O2S
Molecular Weight370.44 g/mol
Exact Mass370.12
IUPAC Name3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide
SMILESCC(C)/N=C(\N)c1c(Nc2ccc(Oc3cncnc3)cc2)s[nH]c1=O
InChIInChI=1S/C17H18N6O2S/c1-10(2)21-15(18)14-16(24)23-26-17(14)22-11-3-5-12(6-4-11)25-13-7-19-9-20-8-13/h3-10,22H,1-2H3,(H2,18,21)(H,23,24)
InChIKeyNPGZFCPUPGAUPC-UHFFFAOYSA-N
XLogP2.88
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide?
The IUPAC name of 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide (CID 59798233) is 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide is CC(C)/N=C(\N)c1c(Nc2ccc(Oc3cncnc3)cc2)s[nH]c1=O.
What is the InChIKey of 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide?
The InChIKey is NPGZFCPUPGAUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2S/c1-10(2)21-15(18)14-16(24)23-26-17(14)22-11-3-5-12(6-4-11)25-13-7-19-9-20-8-13/h3-10,22H,1-2H3,(H2,18,21)(H,23,24).
What are the key properties of 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide?
3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide has a molecular weight of 370.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N'-propan-2-yl-5-(4-pyrimidin-5-yloxyanilino)-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59798233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).