1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea

C21H22N6O2 — CID 69158874

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea
SMILESCN(C(=O)Nc1cc(C(C)(C)C)on1)c1cccc(C#Cc2cnc(N)nc2)c1
InChIInChI=1S/C21H22N6O2/c1-21(2,3)17-11-18(26-29-17)25-20(28)27(4)16-7-5-6-14(10-16)8-9-15-12-23-19(22)24-13-15/h5-7,10-13H,1-4H3,(H2,22,23,24)(H,25,26,28)
InChIKeyZDBDVDOARCQYRM-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.41
Rot. Bonds2

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea (PubChem CID 69158874) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea
PubChem CID69158874
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea
SMILESCN(C(=O)Nc1cc(C(C)(C)C)on1)c1cccc(C#Cc2cnc(N)nc2)c1
InChIInChI=1S/C21H22N6O2/c1-21(2,3)17-11-18(26-29-17)25-20(28)27(4)16-7-5-6-14(10-16)8-9-15-12-23-19(22)24-13-15/h5-7,10-13H,1-4H3,(H2,22,23,24)(H,25,26,28)
InChIKeyZDBDVDOARCQYRM-UHFFFAOYSA-N
XLogP3.41
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[(1-tert-butyl-3-cyclopropylpyrazol-5-yl)carbamoyl]anilino]-1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 91534546
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-(4-methoxyphenyl)-1-methylurea
CID 59381113
[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-[2-[2-(pyrrolidin-2-ylmethylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
CID 69160107
(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 6453261
3-(2-aminoquinazolin-6-yl)-N-(5-tert-butyl-1,2-oxazol-3-yl)benzamide
CID 11661046
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[3-(trifluoromethyl)anilino]urea
CID 68887828
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 11371040
3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 67115009
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-(benzylamino)ethyl]urea
CID 174534522
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-(1-propan-2-ylpyrazol-3-yl)urea
CID 174503598

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea (CID 69158874) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea is CN(C(=O)Nc1cc(C(C)(C)C)on1)c1cccc(C#Cc2cnc(N)nc2)c1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea?
The InChIKey is ZDBDVDOARCQYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-21(2,3)17-11-18(26-29-17)25-20(28)27(4)16-7-5-6-14(10-16)8-9-15-12-23-19(22)24-13-15/h5-7,10-13H,1-4H3,(H2,22,23,24)(H,25,26,28).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea has a molecular weight of 390.45 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)-1-methylurea is sourced from PubChem (CID 69158874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).