N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide

C13H17F2N7O4 — CID 163594672

IUPACN-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESC[C@@H](O)Cn1nnc(Cn2cc(C(=O)NCC(F)F)c(=O)n(C)c2=O)n1
InChIInChI=1S/C13H17F2N7O4/c1-7(23)4-22-18-10(17-19-22)6-21-5-8(11(24)16-3-9(14)15)12(25)20(2)13(21)26/h5,7,9,23H,3-4,6H2,1-2H3,(H,16,24)/t7-/m1/s1
InChIKeyFABPTOPVGSVKRD-SSDOTTSWSA-N
MW373.32 g/mol
LogP-2.04
Rot. Bonds7

About N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide

N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 163594672) has the molecular formula C13H17F2N7O4 and a molecular weight of 373.32 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID163594672
Molecular FormulaC13H17F2N7O4
Molecular Weight373.32 g/mol
Exact Mass373.13
IUPAC NameN-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESC[C@@H](O)Cn1nnc(Cn2cc(C(=O)NCC(F)F)c(=O)n(C)c2=O)n1
InChIInChI=1S/C13H17F2N7O4/c1-7(23)4-22-18-10(17-19-22)6-21-5-8(11(24)16-3-9(14)15)12(25)20(2)13(21)26/h5,7,9,23H,3-4,6H2,1-2H3,(H,16,24)/t7-/m1/s1
InChIKeyFABPTOPVGSVKRD-SSDOTTSWSA-N
XLogP-2.04
TPSA136.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 5-2.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[[2-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-N-(2,2-difluoroethyl)-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426002
1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxo-N-(2-pyrazol-1-ylethyl)pyrimidine-5-carboxamide
CID 163594675
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-N,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 163451224
1-[[2-(2-hydroxyethyl)tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 166926176
1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 162426029
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
CID 163595091
1,3-dimethyl-N-(3-methylbutyl)-2,4-dioxopyrimidine-5-carboxamide
CID 84557715
5-acetyl-3-methyl-1-[(1-methyltriazol-4-yl)methyl]pyrimidine-2,4-dione
CID 103867554
4-amino-N-(2,2-difluoroethyl)-1-methylpyrazole-3-carboxamide
CID 115405230
N-(2,2-difluoroethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 79080022
N-(2,2-difluoroethyl)-3-methyltriazole-4-carboxamide
CID 130660783
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 84555569

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide (CID 163594672) is N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide is C[C@@H](O)Cn1nnc(Cn2cc(C(=O)NCC(F)F)c(=O)n(C)c2=O)n1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is FABPTOPVGSVKRD-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H17F2N7O4/c1-7(23)4-22-18-10(17-19-22)6-21-5-8(11(24)16-3-9(14)15)12(25)20(2)13(21)26/h5,7,9,23H,3-4,6H2,1-2H3,(H,16,24)/t7-/m1/s1.
What are the key properties of N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 373.32 g/mol, XLogP of -2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[[2-[(2R)-2-hydroxypropyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 163594672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).