6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine

C15H18N4O2S — CID 112861955

IUPAC6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
SMILESCN(c1ccccc1)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C15H18N4O2S/c1-19(13-5-3-2-4-6-13)15-9-14(16-11-17-15)18-12-7-8-22(20,21)10-12/h2-6,9,11-12H,7-8,10H2,1H3,(H,16,17,18)
InChIKeyZGKSXXKJORGCRB-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.84
Rot. Bonds4

About 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine

6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine (PubChem CID 112861955) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
PubChem CID112861955
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
SMILESCN(c1ccccc1)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C15H18N4O2S/c1-19(13-5-3-2-4-6-13)15-9-14(16-11-17-15)18-12-7-8-22(20,21)10-12/h2-6,9,11-12H,7-8,10H2,1H3,(H,16,17,18)
InChIKeyZGKSXXKJORGCRB-UHFFFAOYSA-N
XLogP1.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112861941
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
6-methyl-5-[[6-(N-methylanilino)pyrimidin-4-yl]amino]piperidin-2-one
CID 131963039
4-N-(1,1-dioxothiolan-3-yl)-6-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861482
6-N-tert-butyl-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112863765
4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856867
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112861969
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine (CID 112861955) is 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine is CN(c1ccccc1)c1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine?
The InChIKey is ZGKSXXKJORGCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-19(13-5-3-2-4-6-13)15-9-14(16-11-17-15)18-12-7-8-22(20,21)10-12/h2-6,9,11-12H,7-8,10H2,1H3,(H,16,17,18).
What are the key properties of 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine?
6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine has a molecular weight of 318.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112861955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).