2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide

C16H22N6OS — CID 56921918

IUPAC2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NCCNc2cc(N3CCCC3)ncn2)s1
InChIInChI=1S/C16H22N6OS/c1-11-15(24-12(2)21-11)16(23)18-6-5-17-13-9-14(20-10-19-13)22-7-3-4-8-22/h9-10H,3-8H2,1-2H3,(H,18,23)(H,17,19,20)
InChIKeyREIRRGBYWSHBLH-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.99
Rot. Bonds6

About 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide

2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 56921918) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID56921918
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(C)c(C(=O)NCCNc2cc(N3CCCC3)ncn2)s1
InChIInChI=1S/C16H22N6OS/c1-11-15(24-12(2)21-11)16(23)18-6-5-17-13-9-14(20-10-19-13)22-7-3-4-8-22/h9-10H,3-8H2,1-2H3,(H,18,23)(H,17,19,20)
InChIKeyREIRRGBYWSHBLH-UHFFFAOYSA-N
XLogP1.99
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 56921918) is 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide is Cc1nc(C)c(C(=O)NCCNc2cc(N3CCCC3)ncn2)s1.
What is the InChIKey of 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is REIRRGBYWSHBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-11-15(24-12(2)21-11)16(23)18-6-5-17-13-9-14(20-10-19-13)22-7-3-4-8-22/h9-10H,3-8H2,1-2H3,(H,18,23)(H,17,19,20).
What are the key properties of 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide?
2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56921918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).