2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide

C27H29N7O3 — CID 141371781

IUPAC2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C(N)=NO)nc1
InChIInChI=1S/C27H29N7O3/c1-4-5-10-24-22(26(35)34(17(2)32-24)27-30-15-19(37-3)16-31-27)13-18-11-12-23(29-14-18)20-8-6-7-9-21(20)25(28)33-36/h6-9,11-12,14-16,36H,4-5,10,13H2,1-3H3,(H2,28,33)
InChIKeyKAQBLNKCNWFKIV-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.43
Rot. Bonds9

About 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide

2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 141371781) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
PubChem CID141371781
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
SMILESCCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C(N)=NO)nc1
InChIInChI=1S/C27H29N7O3/c1-4-5-10-24-22(26(35)34(17(2)32-24)27-30-15-19(37-3)16-31-27)13-18-11-12-23(29-14-18)20-8-6-7-9-21(20)25(28)33-36/h6-9,11-12,14-16,36H,4-5,10,13H2,1-3H3,(H2,28,33)
InChIKeyKAQBLNKCNWFKIV-UHFFFAOYSA-N
XLogP3.43
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[4-[[4-butyl-1-(5-ethoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 76828109
2-[5-[[4-butyl-2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide
CID 141371783
6-butyl-3-(5-methoxypyrimidin-2-yl)-2-methyl-5-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]pyrimidin-4-one
CID 51348032
2-[5-[[4-butyl-2-cyclobutyl-1-(5-methoxypyrimidin-2-yl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]benzonitrile
CID 67979596
2-[2-[4-butyl-2-methyl-6-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-1-yl]pyrimidin-5-yl]oxyacetamide
CID 58075166
2-[6-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-3-pyridinyl]benzonitrile
CID 67979300
6-butyl-2-methyl-3-(5-propoxypyrimidin-2-yl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945381
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
2-[4-[[1-(5-butoxypyrimidin-2-yl)-4-butyl-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile;3-(5-butoxypyrimidin-2-yl)-6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 87118850
6-butyl-2-methyl-3-[5-(4-oxocyclohexyl)oxypyrimidin-2-yl]-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-one
CID 46945782
6-butyl-3-(5-ethoxypyrimidin-2-yl)-5-[(4-hydroxy-3,5-dipropylphenyl)methyl]-2-methylpyrimidin-4-one
CID 66760908
2-[4-[[4-butyl-1-(3-methoxyphenyl)-2-methyl-6-oxopyrimidin-5-yl]methyl]phenyl]benzonitrile
CID 57460510

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide (CID 141371781) is 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide is CCCCc1nc(C)n(-c2ncc(OC)cn2)c(=O)c1Cc1ccc(-c2ccccc2C(N)=NO)nc1.
What is the InChIKey of 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is KAQBLNKCNWFKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-4-5-10-24-22(26(35)34(17(2)32-24)27-30-15-19(37-3)16-31-27)13-18-11-12-23(29-14-18)20-8-6-7-9-21(20)25(28)33-36/h6-9,11-12,14-16,36H,4-5,10,13H2,1-3H3,(H2,28,33).
What are the key properties of 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide?
2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 499.58 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-butyl-1-(5-methoxypyrimidin-2-yl)-2-methyl-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 141371781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).