N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine

C8H7N5O2S2 — CID 114044807

IUPACN-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
SMILESCNc1ncc([N+](=O)[O-])c(Sc2nccs2)n1
InChIInChI=1S/C8H7N5O2S2/c1-9-7-11-4-5(13(14)15)6(12-7)17-8-10-2-3-16-8/h2-4H,1H3,(H,9,11,12)
InChIKeyYWYHFUUQJNTJFP-UHFFFAOYSA-N
MW269.31 g/mol
LogP2.03
Rot. Bonds4

About N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine

N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine (PubChem CID 114044807) has the molecular formula C8H7N5O2S2 and a molecular weight of 269.31 g/mol. Its IUPAC name is N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
PubChem CID114044807
Molecular FormulaC8H7N5O2S2
Molecular Weight269.31 g/mol
Exact Mass269.00
IUPAC NameN-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
SMILESCNc1ncc([N+](=O)[O-])c(Sc2nccs2)n1
InChIInChI=1S/C8H7N5O2S2/c1-9-7-11-4-5(13(14)15)6(12-7)17-8-10-2-3-16-8/h2-4H,1H3,(H,9,11,12)
InChIKeyYWYHFUUQJNTJFP-UHFFFAOYSA-N
XLogP2.03
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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-chloro-N-methyl-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886316
N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 114044822
N-methyl-5-nitro-4-pyridin-4-ylpyrimidin-2-amine
CID 114044551
ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
CID 114044801
5-bromo-N-methyl-4-(2-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80884370
5-chloro-N-propyl-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886409
2-(4-nitrophenyl)sulfanyl-1,3-thiazole
CID 54190351
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
(1S)-1-[4-nitro-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]ethanol
CID 103942508
1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 10265669
N-methyl-5-nitro-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 114044107
2-N,4-N-dimethyl-4-N-(2-methylsulfanylethyl)-5-nitropyrimidine-2,4-diamine
CID 114045332

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine (CID 114044807) is N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine is CNc1ncc([N+](=O)[O-])c(Sc2nccs2)n1.
What is the InChIKey of N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is YWYHFUUQJNTJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O2S2/c1-9-7-11-4-5(13(14)15)6(12-7)17-8-10-2-3-16-8/h2-4H,1H3,(H,9,11,12).
What are the key properties of N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine?
N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 269.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 114044807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).