3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide

C18H25N5O4S — CID 143550859

IUPAC3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide
SMILES[H]/N=C(\CCC)c1nc(-c2cc(S(N)(=O)=O)ccc2OCCC)[nH]c(=O)c1NC
InChIInChI=1S/C18H25N5O4S/c1-4-6-13(19)15-16(21-3)18(24)23-17(22-15)12-10-11(28(20,25)26)7-8-14(12)27-9-5-2/h7-8,10,19,21H,4-6,9H2,1-3H3,(H2,20,25,26)(H,22,23,24)/b19-13+
InChIKeyNKJJRXWGPFFRLZ-CPNJWEJPSA-N
MW407.50 g/mol
LogP2.08
Rot. Bonds9

About 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide

3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide (PubChem CID 143550859) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide
PubChem CID143550859
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide
SMILES[H]/N=C(\CCC)c1nc(-c2cc(S(N)(=O)=O)ccc2OCCC)[nH]c(=O)c1NC
InChIInChI=1S/C18H25N5O4S/c1-4-6-13(19)15-16(21-3)18(24)23-17(22-15)12-10-11(28(20,25)26)7-8-14(12)27-9-5-2/h7-8,10,19,21H,4-6,9H2,1-3H3,(H2,20,25,26)(H,22,23,24)/b19-13+
InChIKeyNKJJRXWGPFFRLZ-CPNJWEJPSA-N
XLogP2.08
TPSA151.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
CID 145129183
1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide
CID 144690227
2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide
CID 145129174
3-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135507452
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde
CID 144690230
3-[[1-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]sulfonylazetidin-3-yl]amino]propyl nitrate;5-[2-ethoxy-5-[3-(3-hydroxypropylamino)azetidin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 167710532
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-4-propoxybenzenesulfonamide
CID 135499879
3-(5,7-dihydroxy-4-oxo-8-propyl-3H-quinazolin-2-yl)-4-ethoxybenzenesulfonamide
CID 137123444
4-butanimidoyl-2-[2-ethoxy-5-[3-(3-methoxypropyl)azetidin-1-yl]sulfanylphenyl]-5-(methylamino)-1H-pyrimidin-6-one;(1-nitrooxy-7-oxoheptan-2-yl) nitrate
CID 156738899
4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one
CID 135612241
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide
CID 137082104
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588

Frequently Asked Questions

What is the IUPAC name of 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide?
The IUPAC name of 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide (CID 143550859) is 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide.
What is the SMILES notation for 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide?
The canonical SMILES for 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide is [H]/N=C(\CCC)c1nc(-c2cc(S(N)(=O)=O)ccc2OCCC)[nH]c(=O)c1NC.
What is the InChIKey of 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide?
The InChIKey is NKJJRXWGPFFRLZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-4-6-13(19)15-16(21-3)18(24)23-17(22-15)12-10-11(28(20,25)26)7-8-14(12)27-9-5-2/h7-8,10,19,21H,4-6,9H2,1-3H3,(H2,20,25,26)(H,22,23,24)/b19-13+.
What are the key properties of 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide?
3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide has a molecular weight of 407.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 143550859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).