6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine

C13H23N5O2S — CID 80887407

IUPAC6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(SCCN(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2S/c1-4-7-14-12-11(18(19)20)13(16-10-15-12)21-9-8-17(5-2)6-3/h10H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyPMIWXVPHDWLRRB-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.64
Rot. Bonds10

About 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine

6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 80887407) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
PubChem CID80887407
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC Name6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(SCCN(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2S/c1-4-7-14-12-11(18(19)20)13(16-10-15-12)21-9-8-17(5-2)6-3/h10H,4-9H2,1-3H3,(H,14,15,16)
InChIKeyPMIWXVPHDWLRRB-UHFFFAOYSA-N
XLogP2.64
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
2-[6-(ethylamino)-5-nitropyrimidin-4-yl]sulfanylethanol
CID 80884987
6-(5-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80883011
2-[5-nitro-6-(propylamino)pyrimidin-4-yl]sulfanylpropan-1-ol
CID 113374057
6-(4-methylphenyl)sulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 23487363
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
4-N-methyl-4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 112667617
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80886211
6-[2-(diethylamino)ethylsulfanyl]-N-ethyl-5-methylpyrimidin-4-amine
CID 80891443
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396

Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine (CID 80887407) is 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(SCCN(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is PMIWXVPHDWLRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-4-7-14-12-11(18(19)20)13(16-10-15-12)21-9-8-17(5-2)6-3/h10H,4-9H2,1-3H3,(H,14,15,16).
What are the key properties of 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine?
6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 313.43 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylamino)ethylsulfanyl]-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80887407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).