N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide

C15H12ClN5OS — CID 142894175

IUPACN-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide
SMILESCc1nc(NC=O)sc1-c1ccnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClN5OS/c1-9-13(23-15(19-9)18-8-22)12-6-7-17-14(21-12)20-11-4-2-10(16)3-5-11/h2-8H,1H3,(H,17,20,21)(H,18,19,22)
InChIKeyDMTPSPHXTAQXOM-UHFFFAOYSA-N
MW345.82 g/mol
LogP3.87
Rot. Bonds5

About N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide

N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide (PubChem CID 142894175) has the molecular formula C15H12ClN5OS and a molecular weight of 345.82 g/mol. Its IUPAC name is N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide
PubChem CID142894175
Molecular FormulaC15H12ClN5OS
Molecular Weight345.82 g/mol
Exact Mass345.05
IUPAC NameN-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide
SMILESCc1nc(NC=O)sc1-c1ccnc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClN5OS/c1-9-13(23-15(19-9)18-8-22)12-6-7-17-14(21-12)20-11-4-2-10(16)3-5-11/h2-8H,1H3,(H,17,20,21)(H,18,19,22)
InChIKeyDMTPSPHXTAQXOM-UHFFFAOYSA-N
XLogP3.87
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide?
The IUPAC name of N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide (CID 142894175) is N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide.
What is the SMILES notation for N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide?
The canonical SMILES for N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide is Cc1nc(NC=O)sc1-c1ccnc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide?
The InChIKey is DMTPSPHXTAQXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5OS/c1-9-13(23-15(19-9)18-8-22)12-6-7-17-14(21-12)20-11-4-2-10(16)3-5-11/h2-8H,1H3,(H,17,20,21)(H,18,19,22).
What are the key properties of N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide?
N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide has a molecular weight of 345.82 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloroanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazol-2-yl]formamide is sourced from PubChem (CID 142894175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).