[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate

C16H16N4O3 — CID 125143006

IUPAC[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate
SMILESCNc1nc(C)cc(C(=O)O[C@@H](C)c2nc3ccccc3o2)n1
InChIInChI=1S/C16H16N4O3/c1-9-8-12(20-16(17-3)18-9)15(21)22-10(2)14-19-11-6-4-5-7-13(11)23-14/h4-8,10H,1-3H3,(H,17,18,20)/t10-/m0/s1
InChIKeyXCNILBPCZSNNQJ-JTQLQIEISA-N
MW312.33 g/mol
LogP2.89
Rot. Bonds4

About [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate

[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate (PubChem CID 125143006) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate
PubChem CID125143006
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate
SMILESCNc1nc(C)cc(C(=O)O[C@@H](C)c2nc3ccccc3o2)n1
InChIInChI=1S/C16H16N4O3/c1-9-8-12(20-16(17-3)18-9)15(21)22-10(2)14-19-11-6-4-5-7-13(11)23-14/h4-8,10H,1-3H3,(H,17,18,20)/t10-/m0/s1
InChIKeyXCNILBPCZSNNQJ-JTQLQIEISA-N
XLogP2.89
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate?
The IUPAC name of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate (CID 125143006) is [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate?
The canonical SMILES for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate is CNc1nc(C)cc(C(=O)O[C@@H](C)c2nc3ccccc3o2)n1.
What is the InChIKey of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate?
The InChIKey is XCNILBPCZSNNQJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N4O3/c1-9-8-12(20-16(17-3)18-9)15(21)22-10(2)14-19-11-6-4-5-7-13(11)23-14/h4-8,10H,1-3H3,(H,17,18,20)/t10-/m0/s1.
What are the key properties of [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate?
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(1,3-benzoxazol-2-yl)ethyl] 6-methyl-2-(methylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 125143006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).