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

C25H36N6O3 — CID 145129174

IUPAC2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide
SMILES[H]/N=C(\CCC)c1nc(-c2cc(CC3CCN(CC(N)=O)CC3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C25H36N6O3/c1-4-6-19(26)22-23(28-3)25(33)30-24(29-22)18-14-17(7-8-20(18)34-5-2)13-16-9-11-31(12-10-16)15-21(27)32/h7-8,14,16,26,28H,4-6,9-13,15H2,1-3H3,(H2,27,32)(H,29,30,33)/b26-19+
InChIKeyLIPHASBUVSMDPU-LGUFXXKBSA-N
MW468.60 g/mol
LogP2.79
Rot. Bonds11

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

2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide (PubChem CID 145129174) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide
PubChem CID145129174
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide
SMILES[H]/N=C(\CCC)c1nc(-c2cc(CC3CCN(CC(N)=O)CC3)ccc2OCC)[nH]c(=O)c1NC
InChIInChI=1S/C25H36N6O3/c1-4-6-19(26)22-23(28-3)25(33)30-24(29-22)18-14-17(7-8-20(18)34-5-2)13-16-9-11-31(12-10-16)15-21(27)32/h7-8,14,16,26,28H,4-6,9-13,15H2,1-3H3,(H2,27,32)(H,29,30,33)/b26-19+
InChIKeyLIPHASBUVSMDPU-LGUFXXKBSA-N
XLogP2.79
TPSA137.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.79
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

1-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]azetidine-3-carboxamide
CID 144690227
4-butanimidoyl-2-(5-cyclohexyl-2-ethoxyphenyl)-5-(methylamino)-1H-pyrimidin-6-one
CID 145129183
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]cyclohex-3-en-1-yl]acetaldehyde
CID 144690230
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]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
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
4-[4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxybenzamide
CID 136985293
4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one
CID 135612241
2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 137289866
3-[1-[3-(4-butanimidoyl-6-oxo-1H-pyrimidin-2-yl)-4-ethoxyphenyl]sulfonylazetidin-3-yl]propyl 4-nitrooxybutanoate
CID 167060042
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide (CID 145129174) is 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide is [H]/N=C(\CCC)c1nc(-c2cc(CC3CCN(CC(N)=O)CC3)ccc2OCC)[nH]c(=O)c1NC.
What is the InChIKey of 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide?
The InChIKey is LIPHASBUVSMDPU-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-4-6-19(26)22-23(28-3)25(33)30-24(29-22)18-14-17(7-8-20(18)34-5-2)13-16-9-11-31(12-10-16)15-21(27)32/h7-8,14,16,26,28H,4-6,9-13,15H2,1-3H3,(H2,27,32)(H,29,30,33)/b26-19+.
What are the key properties of 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide?
2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide has a molecular weight of 468.60 g/mol, XLogP of 2.79, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]-4-ethoxyphenyl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 145129174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).