7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione

C18H24F2N6O4 — CID 167915677

IUPAC7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)CC(O)c1cn(CCC(F)(F)C(=O)N2CCc3c([nH]c(=O)[nH]c3=O)C2)nn1
InChIInChI=1S/C18H24F2N6O4/c1-10(2)7-14(27)13-9-26(24-23-13)6-4-18(19,20)16(29)25-5-3-11-12(8-25)21-17(30)22-15(11)28/h9-10,14,27H,3-8H2,1-2H3,(H2,21,22,28,30)
InChIKeyBOGWXMOCCXJHLW-UHFFFAOYSA-N
MW426.42 g/mol
LogP0.34
Rot. Bonds7

About 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione

7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione (PubChem CID 167915677) has the molecular formula C18H24F2N6O4 and a molecular weight of 426.42 g/mol. Its IUPAC name is 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
PubChem CID167915677
Molecular FormulaC18H24F2N6O4
Molecular Weight426.42 g/mol
Exact Mass426.18
IUPAC Name7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
SMILESCC(C)CC(O)c1cn(CCC(F)(F)C(=O)N2CCc3c([nH]c(=O)[nH]c3=O)C2)nn1
InChIInChI=1S/C18H24F2N6O4/c1-10(2)7-14(27)13-9-26(24-23-13)6-4-18(19,20)16(29)25-5-3-11-12(8-25)21-17(30)22-15(11)28/h9-10,14,27H,3-8H2,1-2H3,(H2,21,22,28,30)
InChIKeyBOGWXMOCCXJHLW-UHFFFAOYSA-N
XLogP0.34
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-methyl-1-(1-propyltriazol-4-yl)butan-1-ol
CID 145288458
7-[2-[3-(trifluoromethoxy)phenyl]acetyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 167856689
7-(3-cyclohexylbutanoyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155958921
7-methyl-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 58523931
7-(3-isoquinolin-4-yl-2-methylpropanoyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155958916
7-[1-(oxolan-3-yl)azetidine-3-carbonyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155958909
N-[1-(2-bicyclo[2.2.1]heptanyl)propyl]-2,4-dioxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 167745162
7-(2,5-dichloro-4-methylthiophene-3-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155959973
7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155958907
N-[(2S)-1-(2,4-dioxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methyl-1-oxopentan-2-yl]-4-phenylbutanamide
CID 166341501
N-[[1-(2-methylphenyl)cyclopropyl]methyl]-2,4-dioxo-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 166288184
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967

Frequently Asked Questions

What is the IUPAC name of 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione (CID 167915677) is 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione is CC(C)CC(O)c1cn(CCC(F)(F)C(=O)N2CCc3c([nH]c(=O)[nH]c3=O)C2)nn1.
What is the InChIKey of 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione?
The InChIKey is BOGWXMOCCXJHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6O4/c1-10(2)7-14(27)13-9-26(24-23-13)6-4-18(19,20)16(29)25-5-3-11-12(8-25)21-17(30)22-15(11)28/h9-10,14,27H,3-8H2,1-2H3,(H2,21,22,28,30).
What are the key properties of 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione?
7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione has a molecular weight of 426.42 g/mol, XLogP of 0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,2-difluoro-4-[4-(1-hydroxy-3-methylbutyl)triazol-1-yl]butanoyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 167915677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).