2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide

C27H31N7O3 — CID 142797771

IUPAC2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCC1=NC(C)N(c2ncc(OC)cn2)C(=O)C1Cc1ccc(-c2ccccc2C(N)=NO)cn1
InChIInChI=1S/C27H31N7O3/c1-4-5-10-24-23(26(35)34(17(2)32-24)27-30-15-20(37-3)16-31-27)13-19-12-11-18(14-29-19)21-8-6-7-9-22(21)25(28)33-36/h6-9,11-12,14-17,23,36H,4-5,10,13H2,1-3H3,(H2,28,33)
InChIKeyMOINFVUPOISHRK-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.82
Rot. Bonds9

About 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide

2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 142797771) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide
PubChem CID142797771
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCC1=NC(C)N(c2ncc(OC)cn2)C(=O)C1Cc1ccc(-c2ccccc2C(N)=NO)cn1
InChIInChI=1S/C27H31N7O3/c1-4-5-10-24-23(26(35)34(17(2)32-24)27-30-15-20(37-3)16-31-27)13-19-12-11-18(14-29-19)21-8-6-7-9-22(21)25(28)33-36/h6-9,11-12,14-17,23,36H,4-5,10,13H2,1-3H3,(H2,28,33)
InChIKeyMOINFVUPOISHRK-UHFFFAOYSA-N
XLogP3.82
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide (CID 142797771) is 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide is CCCCC1=NC(C)N(c2ncc(OC)cn2)C(=O)C1Cc1ccc(-c2ccccc2C(N)=NO)cn1.
What is the InChIKey of 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is MOINFVUPOISHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-4-5-10-24-23(26(35)34(17(2)32-24)27-30-15-20(37-3)16-31-27)13-19-12-11-18(14-29-19)21-8-6-7-9-22(21)25(28)33-36/h6-9,11-12,14-17,23,36H,4-5,10,13H2,1-3H3,(H2,28,33).
What are the key properties of 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide?
2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 501.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxo-2,5-dihydropyrimidin-5-yl]methyl]-3-pyridinyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 142797771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).