2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine

C17H20N4O2S — CID 112933282

IUPAC2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(-c2ccccc2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H20N4O2S/c1-2-9-18-16-11-15(13-6-4-3-5-7-13)20-17(21-16)19-14-8-10-24(22,23)12-14/h2-7,11,14H,1,8-10,12H2,(H2,18,19,20,21)
InChIKeyVSJLOXHJIOCRKJ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.34
Rot. Bonds6

About 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine

2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 112933282) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID112933282
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1cc(-c2ccccc2)nc(NC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H20N4O2S/c1-2-9-18-16-11-15(13-6-4-3-5-7-13)20-17(21-16)19-14-8-10-24(22,23)12-14/h2-7,11,14H,1,8-10,12H2,(H2,18,19,20,21)
InChIKeyVSJLOXHJIOCRKJ-UHFFFAOYSA-N
XLogP2.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-cyclopentyl-2-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934370
2-N-cyclopentyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934436
2-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112934694
2-N-(1,1-dioxothiolan-3-yl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936741
4-N-cyclopropyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112932919
2-N-(1,1-dioxothiolan-3-yl)-4-N-(3-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937562
4-N-(1,1-dioxothiolan-3-yl)-2-N-(3-methoxypropyl)-6-phenylpyrimidine-2,4-diamine
CID 112935276
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933432
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
CID 112937542
2-N-[(4-fluorophenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933264
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112915649
2-N-[(4-methoxyphenyl)methyl]-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933268

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 112933282) is 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1cc(-c2ccccc2)nc(NC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is VSJLOXHJIOCRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-2-9-18-16-11-15(13-6-4-3-5-7-13)20-17(21-16)19-14-8-10-24(22,23)12-14/h2-7,11,14H,1,8-10,12H2,(H2,18,19,20,21).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 344.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-6-phenyl-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).