3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione

C17H14ClN3O4 — CID 19745828

IUPAC3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
SMILESC#CCN1C(=O)COc2cc(Cl)c(-n3c(=O)cc(C)n(C)c3=O)cc21
InChIInChI=1S/C17H14ClN3O4/c1-4-5-20-13-8-12(11(18)7-14(13)25-9-16(20)23)21-15(22)6-10(2)19(3)17(21)24/h1,6-8H,5,9H2,2-3H3
InChIKeyABJREVLNVQDODR-UHFFFAOYSA-N
MW359.77 g/mol
LogP0.86
Rot. Bonds2

About 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione

3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 19745828) has the molecular formula C17H14ClN3O4 and a molecular weight of 359.77 g/mol. Its IUPAC name is 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
PubChem CID19745828
Molecular FormulaC17H14ClN3O4
Molecular Weight359.77 g/mol
Exact Mass359.07
IUPAC Name3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
SMILESC#CCN1C(=O)COc2cc(Cl)c(-n3c(=O)cc(C)n(C)c3=O)cc21
InChIInChI=1S/C17H14ClN3O4/c1-4-5-20-13-8-12(11(18)7-14(13)25-9-16(20)23)21-15(22)6-10(2)19(3)17(21)24/h1,6-8H,5,9H2,2-3H3
InChIKeyABJREVLNVQDODR-UHFFFAOYSA-N
XLogP0.86
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione (CID 19745828) is 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione is C#CCN1C(=O)COc2cc(Cl)c(-n3c(=O)cc(C)n(C)c3=O)cc21.
What is the InChIKey of 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is ABJREVLNVQDODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4/c1-4-5-20-13-8-12(11(18)7-14(13)25-9-16(20)23)21-15(22)6-10(2)19(3)17(21)24/h1,6-8H,5,9H2,2-3H3.
What are the key properties of 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione?
3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 359.77 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19745828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).