4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine

C13H22N4O2S — CID 80797035

IUPAC4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCC2COCCO2)nc(SC)n1
InChIInChI=1S/C13H22N4O2S/c1-3-4-14-11-7-12(17-13(16-11)20-2)15-8-10-9-18-5-6-19-10/h7,10H,3-6,8-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyHESLXJRURDPATF-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.85
Rot. Bonds7

About 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine

4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80797035) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
PubChem CID80797035
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCC2COCCO2)nc(SC)n1
InChIInChI=1S/C13H22N4O2S/c1-3-4-14-11-7-12(17-13(16-11)20-2)15-8-10-9-18-5-6-19-10/h7,10H,3-6,8-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyHESLXJRURDPATF-UHFFFAOYSA-N
XLogP1.85
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine (CID 80797035) is 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NCC2COCCO2)nc(SC)n1.
What is the InChIKey of 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is HESLXJRURDPATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-3-4-14-11-7-12(17-13(16-11)20-2)15-8-10-9-18-5-6-19-10/h7,10H,3-6,8-9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine?
4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 298.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,4-dioxan-2-ylmethyl)-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80797035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).