N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide

C25H22N6O3S — CID 171484074

IUPACN-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)N(c2ccc(-c3cnco3)cc2)C(C(=O)NC(C)(C)C)c2ccncn2)cs1
InChIInChI=1S/C25H22N6O3S/c1-5-21-29-19(13-35-21)24(33)31(17-8-6-16(7-9-17)20-12-27-15-34-20)22(18-10-11-26-14-28-18)23(32)30-25(2,3)4/h1,6-15,22H,2-4H3,(H,30,32)
InChIKeyZPPZIJURHHMSLO-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.87
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide

N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 171484074) has the molecular formula C25H22N6O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID171484074
Molecular FormulaC25H22N6O3S
Molecular Weight486.56 g/mol
Exact Mass486.15
IUPAC NameN-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)N(c2ccc(-c3cnco3)cc2)C(C(=O)NC(C)(C)C)c2ccncn2)cs1
InChIInChI=1S/C25H22N6O3S/c1-5-21-29-19(13-35-21)24(33)31(17-8-6-16(7-9-17)20-12-27-15-34-20)22(18-10-11-26-14-28-18)23(32)30-25(2,3)4/h1,6-15,22H,2-4H3,(H,30,32)
InChIKeyZPPZIJURHHMSLO-UHFFFAOYSA-N
XLogP3.87
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 171484074) is N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide is C#Cc1nc(C(=O)N(c2ccc(-c3cnco3)cc2)C(C(=O)NC(C)(C)C)c2ccncn2)cs1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is ZPPZIJURHHMSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S/c1-5-21-29-19(13-35-21)24(33)31(17-8-6-16(7-9-17)20-12-27-15-34-20)22(18-10-11-26-14-28-18)23(32)30-25(2,3)4/h1,6-15,22H,2-4H3,(H,30,32).
What are the key properties of N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide?
N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 486.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxo-1-pyrimidin-4-ylethyl]-2-ethynyl-N-[4-(1,3-oxazol-5-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171484074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).