2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine

C8H13N5O2S — CID 133305075

IUPAC2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
SMILESCSCCCNc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C8H13N5O2S/c1-16-4-2-3-10-8-11-5-6(13(14)15)7(9)12-8/h5H,2-4H2,1H3,(H3,9,10,11,12)
InChIKeyAQYDEGVZKADFMX-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.13
Rot. Bonds6

About 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine

2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 133305075) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
PubChem CID133305075
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC Name2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
SMILESCSCCCNc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C8H13N5O2S/c1-16-4-2-3-10-8-11-5-6(13(14)15)7(9)12-8/h5H,2-4H2,1H3,(H3,9,10,11,12)
InChIKeyAQYDEGVZKADFMX-UHFFFAOYSA-N
XLogP1.13
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
5-nitro-2-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrimidine-2,4-diamine
CID 71995796
4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
CID 114044202
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 86806521
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
6-hydrazinyl-N-(3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 80912104
2-N-(3-methylsulfanylpropyl)pyrimidine-2,4-diamine
CID 116795959
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
(2S)-3-[(4-amino-5-nitropyrimidin-2-yl)amino]-3-methylbutan-2-ol
CID 97248819

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine (CID 133305075) is 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine is CSCCCNc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is AQYDEGVZKADFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2S/c1-16-4-2-3-10-8-11-5-6(13(14)15)7(9)12-8/h5H,2-4H2,1H3,(H3,9,10,11,12).
What are the key properties of 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine?
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 243.29 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 133305075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).