ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate

C15H14N4O3 — CID 934269

IUPACethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1C
InChIInChI=1S/C15H14N4O3/c1-3-21-13(20)10-8-16-14(17-9(10)2)19-15-18-11-6-4-5-7-12(11)22-15/h4-8H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyVTSXHNQXTSTMOG-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.85
Rot. Bonds4

About ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate

ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate (PubChem CID 934269) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
PubChem CID934269
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Nameethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1C
InChIInChI=1S/C15H14N4O3/c1-3-21-13(20)10-8-16-14(17-9(10)2)19-15-18-11-6-4-5-7-12(11)22-15/h4-8H,3H2,1-2H3,(H,16,17,18,19)
InChIKeyVTSXHNQXTSTMOG-UHFFFAOYSA-N
XLogP2.85
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate (CID 934269) is ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1C.
What is the InChIKey of ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate?
The InChIKey is VTSXHNQXTSTMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-3-21-13(20)10-8-16-14(17-9(10)2)19-15-18-11-6-4-5-7-12(11)22-15/h4-8H,3H2,1-2H3,(H,16,17,18,19).
What are the key properties of ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 934269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).