7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C21H23ClN4O2 — CID 95337598

IUPAC7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCN1C[C@@H](CN(C)Cc2cc(=O)n3cc(Cl)ccc3n2)Oc2ccccc21
InChIInChI=1S/C21H23ClN4O2/c1-3-25-14-17(28-19-7-5-4-6-18(19)25)13-24(2)12-16-10-21(27)26-11-15(22)8-9-20(26)23-16/h4-11,17H,3,12-14H2,1-2H3/t17-/m1/s1
InChIKeyWMYTWYREQLPFFY-QGZVFWFLSA-N
MW398.89 g/mol
LogP3.07
Rot. Bonds5

About 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 95337598) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID95337598
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCN1C[C@@H](CN(C)Cc2cc(=O)n3cc(Cl)ccc3n2)Oc2ccccc21
InChIInChI=1S/C21H23ClN4O2/c1-3-25-14-17(28-19-7-5-4-6-18(19)25)13-24(2)12-16-10-21(27)26-11-15(22)8-9-20(26)23-16/h4-11,17H,3,12-14H2,1-2H3/t17-/m1/s1
InChIKeyWMYTWYREQLPFFY-QGZVFWFLSA-N
XLogP3.07
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 95337598) is 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is CCN1C[C@@H](CN(C)Cc2cc(=O)n3cc(Cl)ccc3n2)Oc2ccccc21.
What is the InChIKey of 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WMYTWYREQLPFFY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-3-25-14-17(28-19-7-5-4-6-18(19)25)13-24(2)12-16-10-21(27)26-11-15(22)8-9-20(26)23-16/h4-11,17H,3,12-14H2,1-2H3/t17-/m1/s1.
What are the key properties of 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 398.89 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 95337598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).