1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea

C17H14N6O2 — CID 11371040

IUPAC1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
SMILESCc1cc(NC(=O)Nc2cccc(C#Cc3cnc(N)nc3)c2)on1
InChIInChI=1S/C17H14N6O2/c1-11-7-15(25-23-11)22-17(24)21-14-4-2-3-12(8-14)5-6-13-9-19-16(18)20-10-13/h2-4,7-10H,1H3,(H2,18,19,20)(H2,21,22,24)
InChIKeyWLYPGLCCUHJKEN-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.40
Rot. Bonds2

About 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea

1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea (PubChem CID 11371040) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
PubChem CID11371040
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
SMILESCc1cc(NC(=O)Nc2cccc(C#Cc3cnc(N)nc3)c2)on1
InChIInChI=1S/C17H14N6O2/c1-11-7-15(25-23-11)22-17(24)21-14-4-2-3-12(8-14)5-6-13-9-19-16(18)20-10-13/h2-4,7-10H,1H3,(H2,18,19,20)(H2,21,22,24)
InChIKeyWLYPGLCCUHJKEN-UHFFFAOYSA-N
XLogP2.40
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamic acid
CID 68700778
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(2-fluorophenyl)urea
CID 11739499
1-[3-(1-aminoethyl)phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 61340542
phenyl N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]carbamate
CID 11336469
N-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-cyanoethyl)benzamide
CID 11955247
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[[(1R,2R)-2-hydroxycyclohexyl]methyl]urea
CID 59198275
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 59198271
1-(3-methyl-1,2-oxazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
CID 59381123
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 60802743
5-[2-(3-aminophenyl)ethynyl]pyrimidine-4,6-diamine;1-[3-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-3-phenylurea
CID 69371953
1-(3-methyl-1,2-oxazol-5-yl)-3-[4-(pyridin-4-ylmethyl)phenyl]urea
CID 154857483
3-cyano-N-(3-methyl-1,2-oxazol-5-yl)benzamide
CID 24709345

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea (CID 11371040) is 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea is Cc1cc(NC(=O)Nc2cccc(C#Cc3cnc(N)nc3)c2)on1.
What is the InChIKey of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?
The InChIKey is WLYPGLCCUHJKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c1-11-7-15(25-23-11)22-17(24)21-14-4-2-3-12(8-14)5-6-13-9-19-16(18)20-10-13/h2-4,7-10H,1H3,(H2,18,19,20)(H2,21,22,24).
What are the key properties of 1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea has a molecular weight of 334.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 3 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-(3-methyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 11371040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).