6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine

C14H24N4O2S — CID 112867879

IUPAC6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESCCCCNc1cc(N(C)C2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C14H24N4O2S/c1-4-5-7-15-13-9-14(17-11(2)16-13)18(3)12-6-8-21(19,20)10-12/h9,12H,4-8,10H2,1-3H3,(H,15,16,17)
InChIKeyFCPHTCZMOZZIBC-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.62
Rot. Bonds6

About 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine

6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine (PubChem CID 112867879) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
PubChem CID112867879
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
SMILESCCCCNc1cc(N(C)C2CCS(=O)(=O)C2)nc(C)n1
InChIInChI=1S/C14H24N4O2S/c1-4-5-7-15-13-9-14(17-11(2)16-13)18(3)12-6-8-21(19,20)10-12/h9,12H,4-8,10H2,1-3H3,(H,15,16,17)
InChIKeyFCPHTCZMOZZIBC-UHFFFAOYSA-N
XLogP1.62
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870544
4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 112867221
6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109361591
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethylphenyl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112874610
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112873377
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
3-N-butyl-5-N-(1,1-dioxothiolan-3-yl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112940114
6-N-(1,1-dioxothiolan-3-yl)-6-N-methyl-2-N-propylpyridine-2,6-diamine
CID 80789903
4-N-cyclobutyl-4-N,2-dimethyl-6-N-[3-(methylamino)propyl]pyrimidine-4,6-diamine
CID 115266412
4-N-[3-(dimethylamino)propyl]-2-N-(1,1-dioxothiolan-3-yl)-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112913456
N-butan-2-yl-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-4-carboxamide
CID 109362544
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
CID 80898949

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine (CID 112867879) is 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine is CCCCNc1cc(N(C)C2CCS(=O)(=O)C2)nc(C)n1.
What is the InChIKey of 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine?
The InChIKey is FCPHTCZMOZZIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-4-5-7-15-13-9-14(17-11(2)16-13)18(3)12-6-8-21(19,20)10-12/h9,12H,4-8,10H2,1-3H3,(H,15,16,17).
What are the key properties of 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine?
6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine has a molecular weight of 312.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112867879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).