2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine

C13H22N4O2S2 — CID 72905847

IUPAC2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCCCCSc1nc(N)cc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H22N4O2S2/c1-2-3-5-20-13-16-11(14)7-12(17-13)15-8-10-4-6-21(18,19)9-10/h7,10H,2-6,8-9H2,1H3,(H3,14,15,16,17)
InChIKeyCUZHMOLIVYDGLO-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.80
Rot. Bonds7

About 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine

2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine (PubChem CID 72905847) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine
PubChem CID72905847
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine
SMILESCCCCSc1nc(N)cc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H22N4O2S2/c1-2-3-5-20-13-16-11(14)7-12(17-13)15-8-10-4-6-21(18,19)9-10/h7,10H,2-6,8-9H2,1H3,(H3,14,15,16,17)
InChIKeyCUZHMOLIVYDGLO-UHFFFAOYSA-N
XLogP1.80
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine
CID 97202528
N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80947458
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275
2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
CID 133367935
3-[(6-amino-2-butylsulfanylpyrimidin-4-yl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 72882751
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
4-[(1,1-dioxothiolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136974464
5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104534160

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine (CID 72905847) is 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine is CCCCSc1nc(N)cc(NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine?
The InChIKey is CUZHMOLIVYDGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-2-3-5-20-13-16-11(14)7-12(17-13)15-8-10-4-6-21(18,19)9-10/h7,10H,2-6,8-9H2,1H3,(H3,14,15,16,17).
What are the key properties of 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine?
2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine has a molecular weight of 330.48 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 72905847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).