6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one

C13H14N6OS — CID 61297339

IUPAC6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cc(N)nc(Sc2cc3c(cc2N)CCC(=O)N3)n1
InChIInChI=1S/C13H14N6OS/c14-7-3-6-1-2-12(20)17-8(6)4-9(7)21-13-18-10(15)5-11(16)19-13/h3-5H,1-2,14H2,(H,17,20)(H4,15,16,18,19)
InChIKeyKXZBTCUAKRDDBG-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.26
Rot. Bonds2

About 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one

6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 61297339) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID61297339
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cc(N)nc(Sc2cc3c(cc2N)CCC(=O)N3)n1
InChIInChI=1S/C13H14N6OS/c14-7-3-6-1-2-12(20)17-8(6)4-9(7)21-13-18-10(15)5-11(16)19-13/h3-5H,1-2,14H2,(H,17,20)(H4,15,16,18,19)
InChIKeyKXZBTCUAKRDDBG-UHFFFAOYSA-N
XLogP1.26
TPSA132.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-amino-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3,4-dihydro-1H-quinolin-2-one
CID 61347249
6-amino-7-(2-chlorophenyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
CID 43455724
6-amino-7-(2,4-difluorophenyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
CID 43455745
7-amino-6-phenylsulfanyl-3,4-dihydro-1H-quinolin-2-one
CID 43450016
6-amino-7-bromo-3,4-dihydro-1H-quinolin-2-one
CID 117209588
7-amino-6-(3-hydroxy-2-methylpropyl)sulfanyl-3,4-dihydro-1H-quinolin-2-one
CID 66103975
7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one
CID 66105681
6-amino-7-(2-methylpropylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43455514
6-amino-7-trimethylsilyloxy-3,4-dihydro-1H-quinolin-2-one
CID 167723388
6-amino-7-(1-hydroxypropan-2-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43498917
6-amino-7-(azocan-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 43455503
6-amino-7-(1-pyridin-4-ylethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43523998

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one (CID 61297339) is 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one is Nc1cc(N)nc(Sc2cc3c(cc2N)CCC(=O)N3)n1.
What is the InChIKey of 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is KXZBTCUAKRDDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c14-7-3-6-1-2-12(20)17-8(6)4-9(7)21-13-18-10(15)5-11(16)19-13/h3-5H,1-2,14H2,(H,17,20)(H4,15,16,18,19).
What are the key properties of 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one?
6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 302.36 g/mol, XLogP of 1.26, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4,6-diaminopyrimidin-2-yl)sulfanyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 61297339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).