N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C17H13F2N3O3S — CID 121026302

IUPACN-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCc1c(F)cccc1F)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C17H13F2N3O3S/c18-13-4-1-5-14(19)11(13)7-20-15(23)12-8-21-17(25)22(16(12)24)9-10-3-2-6-26-10/h1-6,8H,7,9H2,(H,20,23)(H,21,25)
InChIKeyIZZRUPVMJMJJRV-UHFFFAOYSA-N
MW377.37 g/mol
LogP1.85
Rot. Bonds5

About N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026302) has the molecular formula C17H13F2N3O3S and a molecular weight of 377.37 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026302
Molecular FormulaC17H13F2N3O3S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC NameN-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(NCc1c(F)cccc1F)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C17H13F2N3O3S/c18-13-4-1-5-14(19)11(13)7-20-15(23)12-8-21-17(25)22(16(12)24)9-10-3-2-6-26-10/h1-6,8H,7,9H2,(H,20,23)(H,21,25)
InChIKeyIZZRUPVMJMJJRV-UHFFFAOYSA-N
XLogP1.85
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026233
N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025
N-[(4-methylphenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026068
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121026312
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
N-(2,2-diethoxyethyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025987
N-[2-(4-methoxyphenoxy)ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026209
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082
N-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778401
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778406
N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-N-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121027396

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026302) is N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(NCc1c(F)cccc1F)c1c[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is IZZRUPVMJMJJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3S/c18-13-4-1-5-14(19)11(13)7-20-15(23)12-8-21-17(25)22(16(12)24)9-10-3-2-6-26-10/h1-6,8H,7,9H2,(H,20,23)(H,21,25).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 377.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).