1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea

C20H21N7O3 — CID 130424483

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea
SMILESCOc1ncnc2ncn(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c12
InChIInChI=1S/C20H21N7O3/c1-20(2,3)14-9-15(26-30-14)25-19(28)24-12-5-7-13(8-6-12)27-11-23-17-16(27)18(29-4)22-10-21-17/h5-11H,1-4H3,(H2,24,25,26,28)
InChIKeyAGSVSBDQZCMLKZ-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.75
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea (PubChem CID 130424483) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea
PubChem CID130424483
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea
SMILESCOc1ncnc2ncn(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c12
InChIInChI=1S/C20H21N7O3/c1-20(2,3)14-9-15(26-30-14)25-19(28)24-12-5-7-13(8-6-12)27-11-23-17-16(27)18(29-4)22-10-21-17/h5-11H,1-4H3,(H2,24,25,26,28)
InChIKeyAGSVSBDQZCMLKZ-UHFFFAOYSA-N
XLogP3.75
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(5-fluorobenzimidazol-1-yl)phenyl]urea
CID 130424469
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-chloroimidazo[4,5-b]pyridin-3-yl)phenyl]urea
CID 130424606
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-methoxyanilino)phenyl]urea
CID 59381112
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]urea
CID 130424519
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
CID 59380976
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 150862884
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
CID 59380965
4-[4-amino-1-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2,3-dimethylbenzamide
CID 138520871
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-3-(4,6-dimethoxypyrimidin-2-yl)oxypyridine-2-carboxamide
CID 59380981

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea (CID 130424483) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea is COc1ncnc2ncn(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)c12.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea?
The InChIKey is AGSVSBDQZCMLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-20(2,3)14-9-15(26-30-14)25-19(28)24-12-5-7-13(8-6-12)27-11-23-17-16(27)18(29-4)22-10-21-17/h5-11H,1-4H3,(H2,24,25,26,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea has a molecular weight of 407.43 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(6-methoxypurin-7-yl)phenyl]urea is sourced from PubChem (CID 130424483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).