N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C19H22N6O2 — CID 95147952

IUPACN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCN1C[C@@H](CN(C)C(=O)c2nc3nccc(C)n3n2)Oc2ccccc21
InChIInChI=1S/C19H22N6O2/c1-4-24-12-14(27-16-8-6-5-7-15(16)24)11-23(3)18(26)17-21-19-20-10-9-13(2)25(19)22-17/h5-10,14H,4,11-12H2,1-3H3/t14-/m1/s1
InChIKeyCLXCYNPXCUCDMY-CQSZACIVSA-N
MW366.43 g/mol
LogP1.79
Rot. Bonds4

About N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 95147952) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID95147952
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC NameN-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCN1C[C@@H](CN(C)C(=O)c2nc3nccc(C)n3n2)Oc2ccccc21
InChIInChI=1S/C19H22N6O2/c1-4-24-12-14(27-16-8-6-5-7-15(16)24)11-23(3)18(26)17-21-19-20-10-9-13(2)25(19)22-17/h5-10,14H,4,11-12H2,1-3H3/t14-/m1/s1
InChIKeyCLXCYNPXCUCDMY-CQSZACIVSA-N
XLogP1.79
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 95147952) is N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CCN1C[C@@H](CN(C)C(=O)c2nc3nccc(C)n3n2)Oc2ccccc21.
What is the InChIKey of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CLXCYNPXCUCDMY-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-4-24-12-14(27-16-8-6-5-7-15(16)24)11-23(3)18(26)17-21-19-20-10-9-13(2)25(19)22-17/h5-10,14H,4,11-12H2,1-3H3/t14-/m1/s1.
What are the key properties of N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 95147952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).