6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine

C12H22N4S — CID 80935445

IUPAC6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCSC)nc(CC)n1
InChIInChI=1S/C12H22N4S/c1-4-10-15-11(13-5-2)9-12(16-10)14-7-6-8-17-3/h9H,4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyJEGJTIMXADEDPX-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.64
Rot. Bonds8

About 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine

6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine (PubChem CID 80935445) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine
PubChem CID80935445
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCSC)nc(CC)n1
InChIInChI=1S/C12H22N4S/c1-4-10-15-11(13-5-2)9-12(16-10)14-7-6-8-17-3/h9H,4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyJEGJTIMXADEDPX-UHFFFAOYSA-N
XLogP2.64
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80935369
6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
CID 113488426
4-[[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]butanamide
CID 80933799
6-N,2-diethyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 80935204
1-[[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106248913
3-[[2-ethyl-6-(ethylamino)pyrimidin-4-yl]amino]propanamide
CID 80933202
6-N,2-diethyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-4,6-diamine
CID 80933212
2-ethyl-4-N-(4-methylpentyl)-6-N-propylpyrimidine-4,6-diamine
CID 80935431
6-ethyl-N-(3-methylsulfanylpropyl)pyrimidin-4-amine
CID 63965722
4-N-[2-(4-chlorophenyl)ethyl]-6-N,2-diethylpyrimidine-4,6-diamine
CID 80939872
6-N,2-diethyl-4-N-(3-methylbutan-2-yl)pyrimidine-4,6-diamine
CID 80933317
6-hydrazinyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775730

Frequently Asked Questions

What is the IUPAC name of 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine (CID 80935445) is 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine is CCNc1cc(NCCCSC)nc(CC)n1.
What is the InChIKey of 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine?
The InChIKey is JEGJTIMXADEDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-4-10-15-11(13-5-2)9-12(16-10)14-7-6-8-17-3/h9H,4-8H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine?
6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine has a molecular weight of 254.40 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80935445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).