1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione

C16H10F3N3O4 — CID 19745815

IUPAC1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione
SMILESC#CCn1c(=O)oc2cc(F)c(-n3c(=O)cc(C)n(C(F)F)c3=O)cc21
InChIInChI=1S/C16H10F3N3O4/c1-3-4-20-11-7-10(9(17)6-12(11)26-16(20)25)22-13(23)5-8(2)21(14(18)19)15(22)24/h1,5-7,14H,4H2,2H3
InChIKeyKFWKKPKBGZGOIN-UHFFFAOYSA-N
MW365.27 g/mol
LogP1.38
Rot. Bonds3

About 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione

1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione (PubChem CID 19745815) has the molecular formula C16H10F3N3O4 and a molecular weight of 365.27 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione
PubChem CID19745815
Molecular FormulaC16H10F3N3O4
Molecular Weight365.27 g/mol
Exact Mass365.06
IUPAC Name1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione
SMILESC#CCn1c(=O)oc2cc(F)c(-n3c(=O)cc(C)n(C(F)F)c3=O)cc21
InChIInChI=1S/C16H10F3N3O4/c1-3-4-20-11-7-10(9(17)6-12(11)26-16(20)25)22-13(23)5-8(2)21(14(18)19)15(22)24/h1,5-7,14H,4H2,2H3
InChIKeyKFWKKPKBGZGOIN-UHFFFAOYSA-N
XLogP1.38
TPSA79.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 142085309
3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18961694
2-chloro-5-[3-(difluoromethyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-4-fluoro-N-prop-2-enylbenzamide
CID 19832673
1-amino-3-(6-fluoro-2-oxo-1-prop-2-ynylquinolin-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 102121373
3-ethyl-6-fluoro-5-iodo-1,3-benzoxazol-2-one
CID 145266806
6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 18408322
5-tert-butyl-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-one
CID 14280647
2-(6-fluoro-3-propyl-2-sulfanylidene-1,3-benzoxazol-5-yl)-4-methyl-1,2,4-triazine-3,5-dione
CID 100978090
6-chloro-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
CID 19900716
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetonitrile
CID 8986046
6-methyl-3-prop-2-ynyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 100968603

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione (CID 19745815) is 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione is C#CCn1c(=O)oc2cc(F)c(-n3c(=O)cc(C)n(C(F)F)c3=O)cc21.
What is the InChIKey of 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione?
The InChIKey is KFWKKPKBGZGOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O4/c1-3-4-20-11-7-10(9(17)6-12(11)26-16(20)25)22-13(23)5-8(2)21(14(18)19)15(22)24/h1,5-7,14H,4H2,2H3.
What are the key properties of 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione?
1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione has a molecular weight of 365.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 19745815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).