N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

C19H18N6O5S — CID 135900555

IUPACN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H18N6O5S/c1-10(26)21-11-4-6-12(7-5-11)22-14(27)9-31-19-24-16(20)15(18(29)25-19)23-17(28)13-3-2-8-30-13/h2-8H,9H2,1H3,(H,21,26)(H,22,27)(H,23,28)(H3,20,24,25,29)
InChIKeyXLPZKFIRLTUKJQ-UHFFFAOYSA-N
MW442.46 g/mol
LogP1.89
Rot. Bonds7

About N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135900555) has the molecular formula C19H18N6O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
PubChem CID135900555
Molecular FormulaC19H18N6O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC NameN-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H18N6O5S/c1-10(26)21-11-4-6-12(7-5-11)22-14(27)9-31-19-24-16(20)15(18(29)25-19)23-17(28)13-3-2-8-30-13/h2-8H,9H2,1H3,(H,21,26)(H,22,27)(H,23,28)(H3,20,24,25,29)
InChIKeyXLPZKFIRLTUKJQ-UHFFFAOYSA-N
XLogP1.89
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135900555) is N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1.
What is the InChIKey of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is XLPZKFIRLTUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5S/c1-10(26)21-11-4-6-12(7-5-11)22-14(27)9-31-19-24-16(20)15(18(29)25-19)23-17(28)13-3-2-8-30-13/h2-8H,9H2,1H3,(H,21,26)(H,22,27)(H,23,28)(H3,20,24,25,29).
What are the key properties of N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 442.46 g/mol, XLogP of 1.89, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135900555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).