1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine

C12H22N4S — CID 106972725

IUPAC1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine
SMILESCSc1cc(NC(CN(C)C)C(C)C)ncn1
InChIInChI=1S/C12H22N4S/c1-9(2)10(7-16(3)4)15-11-6-12(17-5)14-8-13-11/h6,8-10H,7H2,1-5H3,(H,13,14,15)
InChIKeyKJWHMPSKNZPNEL-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.20
Rot. Bonds6

About 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine

1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine (PubChem CID 106972725) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine
PubChem CID106972725
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine
SMILESCSc1cc(NC(CN(C)C)C(C)C)ncn1
InChIInChI=1S/C12H22N4S/c1-9(2)10(7-16(3)4)15-11-6-12(17-5)14-8-13-11/h6,8-10H,7H2,1-5H3,(H,13,14,15)
InChIKeyKJWHMPSKNZPNEL-UHFFFAOYSA-N
XLogP2.20
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine?
The IUPAC name of 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine (CID 106972725) is 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine?
The canonical SMILES for 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine is CSc1cc(NC(CN(C)C)C(C)C)ncn1.
What is the InChIKey of 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine?
The InChIKey is KJWHMPSKNZPNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-9(2)10(7-16(3)4)15-11-6-12(17-5)14-8-13-11/h6,8-10H,7H2,1-5H3,(H,13,14,15).
What are the key properties of 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine?
1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine has a molecular weight of 254.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3-trimethyl-2-N-(6-methylsulfanylpyrimidin-4-yl)butane-1,2-diamine is sourced from PubChem (CID 106972725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).