2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one

C11H11N5O — CID 137199465

IUPAC2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NC2C=CC=CC2)nc2nc[nH]c12
InChIInChI=1S/C11H11N5O/c17-10-8-9(13-6-12-8)15-11(16-10)14-7-4-2-1-3-5-7/h1-4,6-7H,5H2,(H3,12,13,14,15,16,17)
InChIKeyCIGWOPIBIHUYOK-UHFFFAOYSA-N
MW229.24 g/mol
LogP0.94
Rot. Bonds2

About 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one

2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one (PubChem CID 137199465) has the molecular formula C11H11N5O and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one
PubChem CID137199465
Molecular FormulaC11H11N5O
Molecular Weight229.24 g/mol
Exact Mass229.10
IUPAC Name2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NC2C=CC=CC2)nc2nc[nH]c12
InChIInChI=1S/C11H11N5O/c17-10-8-9(13-6-12-8)15-11(16-10)14-7-4-2-1-3-5-7/h1-4,6-7H,5H2,(H3,12,13,14,15,16,17)
InChIKeyCIGWOPIBIHUYOK-UHFFFAOYSA-N
XLogP0.94
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(oxolan-2-ylamino)-1,7-dihydropurin-6-one
CID 139843153
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
CID 135410329
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-(1-hydroxybut-3-en-2-ylamino)-1,7-dihydropurin-6-one
CID 136865373
2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate
CID 174593809
2-(naphthalen-2-ylamino)-1,7-dihydropurin-6-one
CID 135435088
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
2-(methylamino)-1,7-dihydropurin-6-one;thiophene
CID 174493595
1-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(6-oxo-1,7-dihydropurin-2-yl)urea
CID 137241828
2-chloro-1,7-dihydropurin-6-one
CID 135421792

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one (CID 137199465) is 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one is O=c1[nH]c(NC2C=CC=CC2)nc2nc[nH]c12.
What is the InChIKey of 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one?
The InChIKey is CIGWOPIBIHUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O/c17-10-8-9(13-6-12-8)15-11(16-10)14-7-4-2-1-3-5-7/h1-4,6-7H,5H2,(H3,12,13,14,15,16,17).
What are the key properties of 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one?
2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one has a molecular weight of 229.24 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 137199465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).