4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine

C13H16N4O2S — CID 64588908

IUPAC4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCC3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C13H16N4O2S/c14-10-1-2-12-11(5-10)13(17-8-16-12)15-6-9-3-4-20(18,19)7-9/h1-2,5,8-9H,3-4,6-7,14H2,(H,15,16,17)
InChIKeyMBZWKVGCSLAPQZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.06
Rot. Bonds3

About 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine

4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine (PubChem CID 64588908) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine
PubChem CID64588908
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCC3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C13H16N4O2S/c14-10-1-2-12-11(5-10)13(17-8-16-12)15-6-9-3-4-20(18,19)7-9/h1-2,5,8-9H,3-4,6-7,14H2,(H,15,16,17)
InChIKeyMBZWKVGCSLAPQZ-UHFFFAOYSA-N
XLogP1.06
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[(1,1-dioxothietan-3-yl)methyl]quinazolin-4-amine
CID 154763470
4-N-(1,1-dioxothian-3-yl)quinazoline-4,6-diamine
CID 64588325
4-N-(1,4-dioxan-2-ylmethyl)quinazoline-4,6-diamine
CID 64587294
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
4-N-[[4-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]quinazoline-4,6-diamine
CID 146237700
N-[(1,1-dioxothiolan-3-yl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62833160
5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
CID 113316900
[4-[4-[[(6-aminoquinazolin-4-yl)amino]methyl]cyclohexyl]piperazin-1-yl]-(3-ethenylcyclobutyl)methanone
CID 145056135
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
2,6-dichloro-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,4-diamine
CID 106890288
3-[(6-aminoquinazolin-4-yl)amino]propan-1-ol
CID 64587683

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine (CID 64588908) is 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine is Nc1ccc2ncnc(NCC3CCS(=O)(=O)C3)c2c1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine?
The InChIKey is MBZWKVGCSLAPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c14-10-1-2-12-11(5-10)13(17-8-16-12)15-6-9-3-4-20(18,19)7-9/h1-2,5,8-9H,3-4,6-7,14H2,(H,15,16,17).
What are the key properties of 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine?
4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine has a molecular weight of 292.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine is sourced from PubChem (CID 64588908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).