2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C18H21N7O3 — CID 174590629

IUPAC2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILES[H]/N=C/C(CC)N(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(OC)c3)c2n1
InChIInChI=1S/C18H21N7O3/c1-4-10(9-19)24(2)17-21-13(15(20)26)14-16(23-17)25(18(27)22-14)11-6-5-7-12(8-11)28-3/h5-10,19H,4H2,1-3H3,(H2,20,26)(H,22,27)/b19-9+
InChIKeyBIQLODBACVMGBU-DJKKODMXSA-N
MW383.41 g/mol
LogP1.08
Rot. Bonds7

About 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 174590629) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID174590629
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILES[H]/N=C/C(CC)N(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(OC)c3)c2n1
InChIInChI=1S/C18H21N7O3/c1-4-10(9-19)24(2)17-21-13(15(20)26)14-16(23-17)25(18(27)22-14)11-6-5-7-12(8-11)28-3/h5-10,19H,4H2,1-3H3,(H2,20,26)(H,22,27)/b19-9+
InChIKeyBIQLODBACVMGBU-DJKKODMXSA-N
XLogP1.08
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 174590629) is 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is [H]/N=C/C(CC)N(C)c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(OC)c3)c2n1.
What is the InChIKey of 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is BIQLODBACVMGBU-DJKKODMXSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-4-10(9-19)24(2)17-21-13(15(20)26)14-16(23-17)25(18(27)22-14)11-6-5-7-12(8-11)28-3/h5-10,19H,4H2,1-3H3,(H2,20,26)(H,22,27)/b19-9+.
What are the key properties of 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-iminobutan-2-yl(methyl)amino]-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 174590629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).