6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine

C11H11ClN4O2S — CID 65245310

IUPAC6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1cc(CNc2ncnc(Cl)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C11H11ClN4O2S/c1-6-3-8(19-7(6)2)4-13-11-9(16(17)18)10(12)14-5-15-11/h3,5H,4H2,1-2H3,(H,13,14,15)
InChIKeyFJXUDCNJEAHACH-UHFFFAOYSA-N
MW298.76 g/mol
LogP3.33
Rot. Bonds4

About 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine

6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 65245310) has the molecular formula C11H11ClN4O2S and a molecular weight of 298.76 g/mol. Its IUPAC name is 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
PubChem CID65245310
Molecular FormulaC11H11ClN4O2S
Molecular Weight298.76 g/mol
Exact Mass298.03
IUPAC Name6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCc1cc(CNc2ncnc(Cl)c2[N+](=O)[O-])sc1C
InChIInChI=1S/C11H11ClN4O2S/c1-6-3-8(19-7(6)2)4-13-11-9(16(17)18)10(12)14-5-15-11/h3,5H,4H2,1-2H3,(H,13,14,15)
InChIKeyFJXUDCNJEAHACH-UHFFFAOYSA-N
XLogP3.33
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 53.33
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-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methylpyrimidin-4-amine
CID 65245889
6-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-5-nitropyrimidin-4-amine
CID 106194072
6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101050
6-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 79238315
3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyrazin-2-amine
CID 65245690
2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
CID 106891602
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114404236
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine (CID 65245310) is 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine is Cc1cc(CNc2ncnc(Cl)c2[N+](=O)[O-])sc1C.
What is the InChIKey of 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is FJXUDCNJEAHACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2S/c1-6-3-8(19-7(6)2)4-13-11-9(16(17)18)10(12)14-5-15-11/h3,5H,4H2,1-2H3,(H,13,14,15).
What are the key properties of 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 298.76 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 65245310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).