4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide

C20H22N6O3 — CID 143991775

IUPAC4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide
SMILESCC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C20H22N6O3/c1-12(27)4-3-9-21-19(28)14-5-7-15(8-6-14)22-10-16-11-23-18-17(26-16)20(29)25-13(2)24-18/h5-8,11,22H,3-4,9-10H2,1-2H3,(H,21,28)(H,23,24,25,29)
InChIKeyIPUOQVTUCPHJHO-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.73
Rot. Bonds8

About 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide

4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide (PubChem CID 143991775) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide
PubChem CID143991775
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide
SMILESCC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C20H22N6O3/c1-12(27)4-3-9-21-19(28)14-5-7-15(8-6-14)22-10-16-11-23-18-17(26-16)20(29)25-13(2)24-18/h5-8,11,22H,3-4,9-10H2,1-2H3,(H,21,28)(H,23,24,25,29)
InChIKeyIPUOQVTUCPHJHO-UHFFFAOYSA-N
XLogP1.73
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethane;N-methyl-4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;pentanedioic acid
CID 144593476
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
CID 136598064
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide
CID 143669581
7-methyl-4-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid
CID 136505363
N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 144728169
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(5-oxohexan-2-yl)benzamide;ethane
CID 144831525
N-[4-(3-amino-3,9-diazaspiro[5.5]undecan-9-yl)-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide;formic acid
CID 166558082
3-[9-[2,6-dimethyl-4-[6-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]hexylcarbamoyl]phenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 137293882
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]-3,3-dimethylbutan-2-yl]oxyethylamino]-4-oxobutyl]benzamide;ethane;formaldehyde
CID 143878031
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[2-(6-benzamido-3-oxohexoxy)ethoxy]-5-oxooctanoic acid;ethane
CID 158403947
acetic acid;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
CID 175060342

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide (CID 143991775) is 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide is CC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(C)[nH]c(=O)c3n2)cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide?
The InChIKey is IPUOQVTUCPHJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-12(27)4-3-9-21-19(28)14-5-7-15(8-6-14)22-10-16-11-23-18-17(26-16)20(29)25-13(2)24-18/h5-8,11,22H,3-4,9-10H2,1-2H3,(H,21,28)(H,23,24,25,29).
What are the key properties of 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide?
4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide has a molecular weight of 394.44 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxopentyl)benzamide is sourced from PubChem (CID 143991775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).