6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine

C9H13ClN4O2S — CID 63959675

IUPAC6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
SMILESCSCC(C)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O2S/c1-6(4-17-2)3-11-9-7(14(15)16)8(10)12-5-13-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyPAZRUNPWKSANJY-UHFFFAOYSA-N
MW276.75 g/mol
LogP2.45
Rot. Bonds6

About 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine

6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 63959675) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
PubChem CID63959675
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC Name6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
SMILESCSCC(C)CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O2S/c1-6(4-17-2)3-11-9-7(14(15)16)8(10)12-5-13-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyPAZRUNPWKSANJY-UHFFFAOYSA-N
XLogP2.45
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-N-methyl-4-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80838636
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 62994227
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107154935
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 114163835
6-chloro-5-nitro-N-[2-(1,3-thiazol-2-yl)propyl]pyrimidin-4-amine
CID 114128802
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
3-[(6-chloro-5-nitropyrimidin-4-yl)amino]-2-methylpropane-1,2-diol
CID 66169975

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine (CID 63959675) is 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine is CSCC(C)CNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is PAZRUNPWKSANJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-6(4-17-2)3-11-9-7(14(15)16)8(10)12-5-13-9/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 276.75 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 63959675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).