N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide

C30H33FN6O3 — CID 156906469

IUPACN-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)c1ncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C30H33FN6O3/c1-30(2,3)22-9-11-24(12-10-22)37(28(39)25-18-40-19-35-25)26(21-16-33-29(34-17-21)36(4)5)27(38)32-14-13-20-7-6-8-23(31)15-20/h6-12,15-19,26H,13-14H2,1-5H3,(H,32,38)
InChIKeyFZFMYMLFWHWONP-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.71
Rot. Bonds9

About N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide

N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906469) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906469
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC NameN-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide
SMILESCN(C)c1ncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1
InChIInChI=1S/C30H33FN6O3/c1-30(2,3)22-9-11-24(12-10-22)37(28(39)25-18-40-19-35-25)26(21-16-33-29(34-17-21)36(4)5)27(38)32-14-13-20-7-6-8-23(31)15-20/h6-12,15-19,26H,13-14H2,1-5H3,(H,32,38)
InChIKeyFZFMYMLFWHWONP-UHFFFAOYSA-N
XLogP4.71
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide (CID 156906469) is N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide is CN(C)c1ncc(C(C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)cn1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FZFMYMLFWHWONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-30(2,3)22-9-11-24(12-10-22)37(28(39)25-18-40-19-35-25)26(21-16-33-29(34-17-21)36(4)5)27(38)32-14-13-20-7-6-8-23(31)15-20/h6-12,15-19,26H,13-14H2,1-5H3,(H,32,38).
What are the key properties of N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide?
N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[1-[2-(dimethylamino)pyrimidin-5-yl]-2-[2-(3-fluorophenyl)ethylamino]-2-oxoethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).