4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine

C18H24N4O2S — CID 112861941

IUPAC4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)N(Cc1ccccc1)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C18H24N4O2S/c1-14(2)22(11-15-6-4-3-5-7-15)18-10-17(19-13-20-18)21-16-8-9-25(23,24)12-16/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,19,20,21)
InChIKeyZVMYRBLKNBJSDJ-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.49
Rot. Bonds6

About 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine

4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 112861941) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
PubChem CID112861941
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCC(C)N(Cc1ccccc1)c1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C18H24N4O2S/c1-14(2)22(11-15-6-4-3-5-7-15)18-10-17(19-13-20-18)21-16-8-9-25(23,24)12-16/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,19,20,21)
InChIKeyZVMYRBLKNBJSDJ-UHFFFAOYSA-N
XLogP2.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-benzyl-6-N-cyclopentyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112855887
4-N-benzyl-6-N-cyclohexyl-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112856249
6-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112861955
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
2-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112893028
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112861969
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
4-N-benzyl-4-N-propan-2-yl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860753
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112859308
3-N-benzyl-5-N-(1,1-dioxothiolan-3-yl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951706

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine (CID 112861941) is 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine is CC(C)N(Cc1ccccc1)c1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is ZVMYRBLKNBJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-14(2)22(11-15-6-4-3-5-7-15)18-10-17(19-13-20-18)21-16-8-9-25(23,24)12-16/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 360.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(1,1-dioxothiolan-3-yl)-4-N-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 112861941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).