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

C18H16N4O5S — CID 135478625

IUPACN-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1ccc(C(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1
InChIInChI=1S/C18H16N4O5S/c1-26-11-6-4-10(5-7-11)12(23)9-28-18-21-15(19)14(17(25)22-18)20-16(24)13-3-2-8-27-13/h2-8H,9H2,1H3,(H,20,24)(H3,19,21,22,25)
InChIKeyRIHNNKMFHFBGFV-UHFFFAOYSA-N
MW400.42 g/mol
LogP2.18
Rot. Bonds7

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

N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135478625) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
PubChem CID135478625
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC NameN-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCOc1ccc(C(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1
InChIInChI=1S/C18H16N4O5S/c1-26-11-6-4-10(5-7-11)12(23)9-28-18-21-15(19)14(17(25)22-18)20-16(24)13-3-2-8-27-13/h2-8H,9H2,1H3,(H,20,24)(H3,19,21,22,25)
InChIKeyRIHNNKMFHFBGFV-UHFFFAOYSA-N
XLogP2.18
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(R)-N-(3-Methyl-1-(Methylamino)-1-Oxobutan-2-Yl)-5-(4-(((4-Oxo-4,5,6,7-Tetrahydro-3h-Cyclopenta[d]pyrimidin-2-Yl)thio)methyl)phenyl)furan-2-Carboxamide
CID 137348731
(S)-N-(3-Methyl-1-(Methylamino)-1-Oxobutan-2-Yl)-5-(4-(((4-Oxo-4,5,6,7-Tetrahydro-3h-Cyclopenta[d]pyrimidin-2-Yl)thio)methyl)phenyl)furan-2-Carboxamide
CID 137348732
N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide
CID 137636781
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide
CID 137644167
5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 137646865
5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-[(2R)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 137661370
Furan-2-yl-[2-[(4-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4687568
Benzyl 2-((4-amino-5-(furan-2-carboxamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135449175
N-(4-amino-2-((2-methoxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135541108
2-((4-Amino-5-(4-ethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)hexanoic acid
CID 135541129
5-[3-fluoro-4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]-N-[(1S)-2-(methylamino)-1-(oxan-4-yl)-2-oxoethyl]furan-2-carboxamide
CID 145949693
N-[(2R)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]-5-[4-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide
CID 145950332

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135478625) is N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is COc1ccc(C(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[nH]2)cc1.
What is the InChIKey of N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is RIHNNKMFHFBGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-26-11-6-4-10(5-7-11)12(23)9-28-18-21-15(19)14(17(25)22-18)20-16(24)13-3-2-8-27-13/h2-8H,9H2,1H3,(H,20,24)(H3,19,21,22,25).
What are the key properties of N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 400.42 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135478625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).