2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide

C25H30N8O3 — CID 137082104

IUPAC2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide
SMILES[H]/N=C(\CCC)c1nc(-c2cccc(OC3CCN(c4ncc(C(N)=O)cn4)CC3)c2)[nH]c(=O)c1NC
InChIInChI=1S/C25H30N8O3/c1-3-5-19(26)20-21(28-2)24(35)32-23(31-20)15-6-4-7-18(12-15)36-17-8-10-33(11-9-17)25-29-13-16(14-30-25)22(27)34/h4,6-7,12-14,17,26,28H,3,5,8-11H2,1-2H3,(H2,27,34)(H,31,32,35)/b26-19+
InChIKeyMSOOXHKUNSOTJA-LGUFXXKBSA-N
MW490.57 g/mol
LogP2.58
Rot. Bonds9

About 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide

2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 137082104) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide
PubChem CID137082104
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide
SMILES[H]/N=C(\CCC)c1nc(-c2cccc(OC3CCN(c4ncc(C(N)=O)cn4)CC3)c2)[nH]c(=O)c1NC
InChIInChI=1S/C25H30N8O3/c1-3-5-19(26)20-21(28-2)24(35)32-23(31-20)15-6-4-7-18(12-15)36-17-8-10-33(11-9-17)25-29-13-16(14-30-25)22(27)34/h4,6-7,12-14,17,26,28H,3,5,8-11H2,1-2H3,(H2,27,34)(H,31,32,35)/b26-19+
InChIKeyMSOOXHKUNSOTJA-LGUFXXKBSA-N
XLogP2.58
TPSA162.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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
5-ethyl-2-[4-[3-(4-methylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 90810331
[4-(3-methylphenoxy)piperidin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 70721483
4-butanimidoyl-2-[[4-(diethylamino)phenyl]methyl]-5-(methylamino)-1H-pyrimidin-6-one
CID 135612241
4-[1-(3-ethyl-2-methylquinolin-4-yl)piperidin-4-yl]oxypyridine-2-carboxamide
CID 133438789
2-[3-(methylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 175897249
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640
6-(3-cyclopropyloxyphenyl)-2-propyl-1H-pyrimidine-4-thione
CID 106522233
2-[4-[[(1-methylindazol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 143507194
(2R)-2-amino-4-methyl-2-[2-(4-phenoxypiperidin-1-yl)pyrimidin-4-yl]pentanamide
CID 68982493
3-cyclopentyloxybenzamide
CID 71932153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 137082104) is 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide is [H]/N=C(\CCC)c1nc(-c2cccc(OC3CCN(c4ncc(C(N)=O)cn4)CC3)c2)[nH]c(=O)c1NC.
What is the InChIKey of 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is MSOOXHKUNSOTJA-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-3-5-19(26)20-21(28-2)24(35)32-23(31-20)15-6-4-7-18(12-15)36-17-8-10-33(11-9-17)25-29-13-16(14-30-25)22(27)34/h4,6-7,12-14,17,26,28H,3,5,8-11H2,1-2H3,(H2,27,34)(H,31,32,35)/b26-19+.
What are the key properties of 2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide?
2-[4-[3-[4-butanimidoyl-5-(methylamino)-6-oxo-1H-pyrimidin-2-yl]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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]phenoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 137082104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).