5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H18FN5O3 — CID 91632563

IUPAC5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1ncn(CC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c(=O)c1C
InChIInChI=1S/C19H18FN5O3/c1-11-12(2)21-10-24(18(11)27)9-17(26)23-6-5-15-14(8-23)19(28)25-7-13(20)3-4-16(25)22-15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyBNYNGNDJWGAXPD-UHFFFAOYSA-N
MW383.38 g/mol
LogP0.59
Rot. Bonds2

About 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632563) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632563
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1ncn(CC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c(=O)c1C
InChIInChI=1S/C19H18FN5O3/c1-11-12(2)21-10-24(18(11)27)9-17(26)23-6-5-15-14(8-23)19(28)25-7-13(20)3-4-16(25)22-15/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyBNYNGNDJWGAXPD-UHFFFAOYSA-N
XLogP0.59
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632563) is 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1ncn(CC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c(=O)c1C.
What is the InChIKey of 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is BNYNGNDJWGAXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c1-11-12(2)21-10-24(18(11)27)9-17(26)23-6-5-15-14(8-23)19(28)25-7-13(20)3-4-16(25)22-15/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 383.38 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetyl]-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).