4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine

C9H7BrN4O2S — CID 114044604

IUPAC4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine
SMILESCc1nc(N)nc(-c2cscc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN4O2S/c1-4-8(14(15)16)7(13-9(11)12-4)5-2-17-3-6(5)10/h2-3H,1H3,(H2,11,12,13)
InChIKeyVFSFIHAMIWAZRX-UHFFFAOYSA-N
MW315.15 g/mol
LogP2.77
Rot. Bonds2

About 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine

4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine (PubChem CID 114044604) has the molecular formula C9H7BrN4O2S and a molecular weight of 315.15 g/mol. Its IUPAC name is 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine
PubChem CID114044604
Molecular FormulaC9H7BrN4O2S
Molecular Weight315.15 g/mol
Exact Mass313.95
IUPAC Name4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine
SMILESCc1nc(N)nc(-c2cscc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrN4O2S/c1-4-8(14(15)16)7(13-9(11)12-4)5-2-17-3-6(5)10/h2-3H,1H3,(H2,11,12,13)
InChIKeyVFSFIHAMIWAZRX-UHFFFAOYSA-N
XLogP2.77
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 52.77
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

4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
CID 114044840
2,6-dimethyl-5-nitropyridine-3,4-diamine
CID 18715461
4-methyl-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidin-2-amine
CID 114044456
3-nitro-4-(4-nitrothiophen-3-yl)thiophene
CID 13447423
2-amino-N,4-dimethyl-6-(2-nitrophenyl)pyrimidine-5-carboxamide
CID 54853757
4-methyl-5-nitro-6-prop-2-enoxypyrimidin-2-amine
CID 25421423
2-(2-amino-6-chloro-5-nitropyrimidin-4-yl)phenol
CID 174378554
4-(4-bromothiophen-3-yl)-2-chloro-5-methylpyrimidine
CID 79601582
5-bromo-4-methyl-3-nitropyridin-2-amine;ethane
CID 143994172
3-bromo-6-methyl-2-nitroaniline
CID 84726344
2-amino-4-methyl-6-(4-nitrophenyl)pyrimidine-5-carboxylic acid
CID 54851306
6-(2-methyl-1H-indol-5-yl)-5-nitropyrimidine-2,4-diamine
CID 174705063

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine?
The IUPAC name of 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine (CID 114044604) is 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine is Cc1nc(N)nc(-c2cscc2Br)c1[N+](=O)[O-].
What is the InChIKey of 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine?
The InChIKey is VFSFIHAMIWAZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O2S/c1-4-8(14(15)16)7(13-9(11)12-4)5-2-17-3-6(5)10/h2-3H,1H3,(H2,11,12,13).
What are the key properties of 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine?
4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine has a molecular weight of 315.15 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine is sourced from PubChem (CID 114044604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).