N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C16H11Cl2N3O3S — CID 121026295

IUPACN-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C16H11Cl2N3O3S/c17-11-4-1-5-12(18)13(11)20-14(22)10-7-19-16(24)21(15(10)23)8-9-3-2-6-25-9/h1-7H,8H2,(H,19,24)(H,20,22)
InChIKeyUQIXYBGHFBXNSB-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.21
Rot. Bonds4

About N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026295) has the molecular formula C16H11Cl2N3O3S and a molecular weight of 396.26 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026295
Molecular FormulaC16H11Cl2N3O3S
Molecular Weight396.26 g/mol
Exact Mass394.99
IUPAC NameN-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1c(Cl)cccc1Cl)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C16H11Cl2N3O3S/c17-11-4-1-5-12(18)13(11)20-14(22)10-7-19-16(24)21(15(10)23)8-9-3-2-6-25-9/h1-7H,8H2,(H,19,24)(H,20,22)
InChIKeyUQIXYBGHFBXNSB-UHFFFAOYSA-N
XLogP3.21
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026295) is N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(Nc1c(Cl)cccc1Cl)c1c[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is UQIXYBGHFBXNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3S/c17-11-4-1-5-12(18)13(11)20-14(22)10-7-19-16(24)21(15(10)23)8-9-3-2-6-25-9/h1-7H,8H2,(H,19,24)(H,20,22).
What are the key properties of N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 396.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).