1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide

C22H30N6O3 — CID 144690227

IUPAC1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide
SMILES[H]/N=C(\CCC)c1nc(-c2cc(CN3CC(C(N)=O)C3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C22H30N6O3/c1-4-6-16(23)18-19(25-3)22(30)27-21(26-18)15-9-13(7-8-17(15)31-5-2)10-28-11-14(12-28)20(24)29/h7-9,14,23,25H,4-6,10-12H2,1-3H3,(H2,24,29)(H,26,27,30)/b23-16+
InChIKeyJRVOBPBTAGESAL-XQNSMLJCSA-N
MW426.52 g/mol
LogP1.96
Rot. Bonds10

About 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide

1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide (PubChem CID 144690227) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide
PubChem CID144690227
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide
SMILES[H]/N=C(\CCC)c1nc(-c2cc(CN3CC(C(N)=O)C3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C22H30N6O3/c1-4-6-16(23)18-19(25-3)22(30)27-21(26-18)15-9-13(7-8-17(15)31-5-2)10-28-11-14(12-28)20(24)29/h7-9,14,23,25H,4-6,10-12H2,1-3H3,(H2,24,29)(H,26,27,30)/b23-16+
InChIKeyJRVOBPBTAGESAL-XQNSMLJCSA-N
XLogP1.96
TPSA137.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.96
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

2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide
CID 145129174
4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
CID 145129183
3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-propoxybenzenesulfonamide
CID 143550859
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
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide
CID 137082104
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
3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate
CID 167060042
ethyl 4-[[4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 135698337
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
2-[5-[(4-benzylpiperazin-1-yl)methyl]-2-ethoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135698293

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide (CID 144690227) is 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide is [H]/N=C(\CCC)c1nc(-c2cc(CN3CC(C(N)=O)C3)ccc2OCC)[nH]c(=O)c1NC.
What is the InChIKey of 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide?
The InChIKey is JRVOBPBTAGESAL-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-4-6-16(23)18-19(25-3)22(30)27-21(26-18)15-9-13(7-8-17(15)31-5-2)10-28-11-14(12-28)20(24)29/h7-9,14,23,25H,4-6,10-12H2,1-3H3,(H2,24,29)(H,26,27,30)/b23-16+.
What are the key properties of 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide?
1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 1.96, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide is sourced from PubChem (CID 144690227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).