9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one

C11H15N5O — CID 158648673

IUPAC9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
SMILESC=C(C)Nc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H15N5O/c1-6(2)13-11-14-9-8(10(17)15-11)12-5-16(9)7(3)4/h5,7H,1H2,2-4H3,(H2,13,14,15,17)
InChIKeyGOZIAYOQSBSEHI-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.65
Rot. Bonds3

About 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one

9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one (PubChem CID 158648673) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
PubChem CID158648673
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
SMILESC=C(C)Nc1nc2c(ncn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C11H15N5O/c1-6(2)13-11-14-9-8(10(17)15-11)12-5-16(9)7(3)4/h5,7H,1H2,2-4H3,(H2,13,14,15,17)
InChIKeyGOZIAYOQSBSEHI-UHFFFAOYSA-N
XLogP1.65
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
CID 136968646
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
9-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxyethyl]-2-(methylamino)-1H-purin-6-one
CID 137148777
ethane;9-propan-2-yl-1H-purin-6-one
CID 162724389
2-[(9-methyl-6-oxo-1H-purin-2-yl)amino]propanoic acid
CID 136814895
2-(2-methylpropanoylamino)-6-oxo-N,N-diphenyl-1H-purine-9-carboxamide
CID 155045334
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide
CID 136711713
2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one
CID 159981042
9H-fluoren-9-ylmethyl N-(6-oxo-9-propan-2-yl-1H-purin-2-yl)carbamate;9H-fluoren-9-ylmethyl N-(2-oxo-1-propan-2-ylpyrimidin-4-yl)carbamate;9H-fluoren-9-ylmethyl N-(9-propan-2-ylpurin-6-yl)carbamate
CID 161456477
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340

Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one?
The IUPAC name of 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one (CID 158648673) is 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one.
What is the SMILES notation for 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one?
The canonical SMILES for 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one is C=C(C)Nc1nc2c(ncn2C(C)C)c(=O)[nH]1.
What is the InChIKey of 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one?
The InChIKey is GOZIAYOQSBSEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-6(2)13-11-14-9-8(10(17)15-11)12-5-16(9)7(3)4/h5,7H,1H2,2-4H3,(H2,13,14,15,17).
What are the key properties of 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one?
9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one has a molecular weight of 233.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one is sourced from PubChem (CID 158648673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).