2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline

C18H22N6O — CID 167833377

IUPAC2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(Cc2nc(C)c3ccccc3n2)C1
InChIInChI=1S/C18H22N6O/c1-12-14-6-4-5-7-15(14)21-17(20-12)10-24-9-13(25-3)8-16(24)18-22-19-11-23(18)2/h4-7,11,13,16H,8-10H2,1-3H3/t13-,16+/m1/s1
InChIKeyFMOAACSYBUVSIX-CJNGLKHVSA-N
MW338.42 g/mol
LogP2.03
Rot. Bonds4

About 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline

2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline (PubChem CID 167833377) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline.

Molecular Properties

Compound Name2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline
PubChem CID167833377
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(Cc2nc(C)c3ccccc3n2)C1
InChIInChI=1S/C18H22N6O/c1-12-14-6-4-5-7-15(14)21-17(20-12)10-24-9-13(25-3)8-16(24)18-22-19-11-23(18)2/h4-7,11,13,16H,8-10H2,1-3H3/t13-,16+/m1/s1
InChIKeyFMOAACSYBUVSIX-CJNGLKHVSA-N
XLogP2.03
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline?
The IUPAC name of 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline (CID 167833377) is 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline.
What is the SMILES notation for 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline?
The canonical SMILES for 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline is CO[C@@H]1C[C@@H](c2nncn2C)N(Cc2nc(C)c3ccccc3n2)C1.
What is the InChIKey of 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline?
The InChIKey is FMOAACSYBUVSIX-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12-14-6-4-5-7-15(14)21-17(20-12)10-24-9-13(25-3)8-16(24)18-22-19-11-23(18)2/h4-7,11,13,16H,8-10H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline?
2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline has a molecular weight of 338.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline is sourced from PubChem (CID 167833377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).