5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine

C9H12N4O2S — CID 80586665

IUPAC5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCCS2)nc1
InChIInChI=1S/C9H12N4O2S/c14-13(15)7-4-10-9(11-5-7)12-6-8-2-1-3-16-8/h4-5,8H,1-3,6H2,(H,10,11,12)
InChIKeyRNRQDSGRTQLQBV-UHFFFAOYSA-N
MW240.29 g/mol
LogP1.69
Rot. Bonds4

About 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine

5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine (PubChem CID 80586665) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
PubChem CID80586665
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCC2CCCS2)nc1
InChIInChI=1S/C9H12N4O2S/c14-13(15)7-4-10-9(11-5-7)12-6-8-2-1-3-16-8/h4-5,8H,1-3,6H2,(H,10,11,12)
InChIKeyRNRQDSGRTQLQBV-UHFFFAOYSA-N
XLogP1.69
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 51.69
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

3-methyl-5-nitro-N-(thian-2-ylmethyl)pyridin-2-amine
CID 80612568
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
5-nitro-2-(thian-2-ylmethylamino)pyridine-3-carbonitrile
CID 80612340
2-N-(thian-2-ylmethyl)pyrimidine-2,5-diamine
CID 80595463
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596
N-[(4-methylcyclohexyl)methyl]-5-nitropyrimidin-2-amine
CID 63243364
6-nitro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 80586477
N-[(3-methylcyclopentyl)methyl]-5-nitropyrimidin-2-amine
CID 107414046
4-nitro-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585301
1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine
CID 103080025
N-(1,4-dithian-2-ylmethyl)-5-nitropyridin-2-amine
CID 113253344
N-[(1-aminocyclobutyl)methyl]-5-nitropyrimidin-2-amine
CID 103353913

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine (CID 80586665) is 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine is O=[N+]([O-])c1cnc(NCC2CCCS2)nc1.
What is the InChIKey of 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine?
The InChIKey is RNRQDSGRTQLQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c14-13(15)7-4-10-9(11-5-7)12-6-8-2-1-3-16-8/h4-5,8H,1-3,6H2,(H,10,11,12).
What are the key properties of 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine?
5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine has a molecular weight of 240.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(thiolan-2-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 80586665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).