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

C28H31N7O5 — CID 11364792

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide
SMILESCOc1cc(OC)nc(N(C)c2cccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)n1
InChIInChI=1S/C28H31N7O5/c1-28(2,3)21-15-22(34-40-21)31-27(37)30-19-12-10-18(11-13-19)29-25(36)17-8-7-9-20(14-17)35(4)26-32-23(38-5)16-24(33-26)39-6/h7-16H,1-6H3,(H,29,36)(H2,30,31,34,37)
InChIKeyFPBPHXWKNQAEAJ-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.44
Rot. Bonds8

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

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide (PubChem CID 11364792) has the molecular formula C28H31N7O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide
PubChem CID11364792
Molecular FormulaC28H31N7O5
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide
SMILESCOc1cc(OC)nc(N(C)c2cccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)n1
InChIInChI=1S/C28H31N7O5/c1-28(2,3)21-15-22(34-40-21)31-27(37)30-19-12-10-18(11-13-19)29-25(36)17-8-7-9-20(14-17)35(4)26-32-23(38-5)16-24(33-26)39-6/h7-16H,1-6H3,(H,29,36)(H2,30,31,34,37)
InChIKeyFPBPHXWKNQAEAJ-UHFFFAOYSA-N
XLogP5.44
TPSA143.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide (CID 11364792) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide is COc1cc(OC)nc(N(C)c2cccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c2)n1.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide?
The InChIKey is FPBPHXWKNQAEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5/c1-28(2,3)21-15-22(34-40-21)31-27(37)30-19-12-10-18(11-13-19)29-25(36)17-8-7-9-20(14-17)35(4)26-32-23(38-5)16-24(33-26)39-6/h7-16H,1-6H3,(H,29,36)(H2,30,31,34,37).
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide has a molecular weight of 545.60 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-[(4,6-dimethoxypyrimidin-2-yl)-methylamino]benzamide is sourced from PubChem (CID 11364792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).