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

C13H22N4O2S2 — CID 97202528

IUPAC2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine
SMILESCCCCSc1nc(N)cc(NC[C@H]2CCS(=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)/t10-/m1/s1
InChIKeyCUZHMOLIVYDGLO-SNVBAGLBSA-N
MW330.48 g/mol
LogP1.80
Rot. Bonds7

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

2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine (PubChem CID 97202528) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine
PubChem CID97202528
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine
SMILESCCCCSc1nc(N)cc(NC[C@H]2CCS(=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)/t10-/m1/s1
InChIKeyCUZHMOLIVYDGLO-SNVBAGLBSA-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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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine (CID 97202528) is 2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine is CCCCSc1nc(N)cc(NC[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine?
The InChIKey is CUZHMOLIVYDGLO-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of 2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine?
2-butylsulfanyl-4-N-[[(3R)-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-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 97202528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).