2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C20H15N5O4S — CID 121026253

IUPAC2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C20H15N5O4S/c26-17-8-7-16(23-24-17)12-3-5-13(6-4-12)22-18(27)15-10-21-20(29)25(19(15)28)11-14-2-1-9-30-14/h1-10H,11H2,(H,21,29)(H,22,27)(H,24,26)
InChIKeyZIXRSOCUHAJSKZ-UHFFFAOYSA-N
MW421.44 g/mol
LogP1.65
Rot. Bonds5

About 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide

2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121026253) has the molecular formula C20H15N5O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121026253
Molecular FormulaC20H15N5O4S
Molecular Weight421.44 g/mol
Exact Mass421.08
IUPAC Name2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C20H15N5O4S/c26-17-8-7-16(23-24-17)12-3-5-13(6-4-12)22-18(27)15-10-21-20(29)25(19(15)28)11-14-2-1-9-30-14/h1-10H,11H2,(H,21,29)(H,22,27)(H,24,26)
InChIKeyZIXRSOCUHAJSKZ-UHFFFAOYSA-N
XLogP1.65
TPSA129.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-ethylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026084
2,4-dioxo-3-(thiophen-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxamide
CID 121026082
N-(5-methyl-1H-pyrazol-3-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026277
N-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778401
N-(4-bromo-3-methylphenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026219
N-(2-fluorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026025
2,4-dioxo-N-quinolin-6-yl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026290
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
N-(2-cyanophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026131
N-(3-nitrophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026039
methyl 3-[[2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carbonyl]amino]thiophene-2-carboxylate
CID 121026269
N-[2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]ethyl]-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 71778406

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121026253) is 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)c1c[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is ZIXRSOCUHAJSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O4S/c26-17-8-7-16(23-24-17)12-3-5-13(6-4-12)22-18(27)15-10-21-20(29)25(19(15)28)11-14-2-1-9-30-14/h1-10H,11H2,(H,21,29)(H,22,27)(H,24,26).
What are the key properties of 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 421.44 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121026253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).