N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide

C28H31N7O3 — CID 11295245

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide
SMILESCc1cc(C)nc(N(C)c2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cc2)n1
InChIInChI=1S/C28H31N7O3/c1-17-15-18(2)30-26(29-17)35(6)22-13-7-19(8-14-22)25(36)31-20-9-11-21(12-10-20)32-27(37)33-24-16-23(38-34-24)28(3,4)5/h7-16H,1-6H3,(H,31,36)(H2,32,33,34,37)
InChIKeyFZOKWVQDPOBWNT-UHFFFAOYSA-N
MW513.60 g/mol
LogP6.04
Rot. Bonds6

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide (PubChem CID 11295245) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide
PubChem CID11295245
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide
SMILESCc1cc(C)nc(N(C)c2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cc2)n1
InChIInChI=1S/C28H31N7O3/c1-17-15-18(2)30-26(29-17)35(6)22-13-7-19(8-14-22)25(36)31-20-9-11-21(12-10-20)32-27(37)33-24-16-23(38-34-24)28(3,4)5/h7-16H,1-6H3,(H,31,36)(H2,32,33,34,37)
InChIKeyFZOKWVQDPOBWNT-UHFFFAOYSA-N
XLogP6.04
TPSA125.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide (CID 11295245) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide is Cc1cc(C)nc(N(C)c2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cc2)n1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide?
The InChIKey is FZOKWVQDPOBWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-17-15-18(2)30-26(29-17)35(6)22-13-7-19(8-14-22)25(36)31-20-9-11-21(12-10-20)32-27(37)33-24-16-23(38-34-24)28(3,4)5/h7-16H,1-6H3,(H,31,36)(H2,32,33,34,37).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide has a molecular weight of 513.60 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)-methylamino]benzamide is sourced from PubChem (CID 11295245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).