N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine

C9H13ClN4O2S — CID 142846387

IUPACN-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
SMILESCCCCNc1nc(SC)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O2S/c1-3-4-5-11-8-6(14(15)16)7(10)12-9(13-8)17-2/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyUJNYUVCXIQMGFV-UHFFFAOYSA-N
MW276.75 g/mol
LogP2.97
Rot. Bonds6

About N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine

N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine (PubChem CID 142846387) has the molecular formula C9H13ClN4O2S and a molecular weight of 276.75 g/mol. Its IUPAC name is N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
PubChem CID142846387
Molecular FormulaC9H13ClN4O2S
Molecular Weight276.75 g/mol
Exact Mass276.04
IUPAC NameN-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
SMILESCCCCNc1nc(SC)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H13ClN4O2S/c1-3-4-5-11-8-6(14(15)16)7(10)12-9(13-8)17-2/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyUJNYUVCXIQMGFV-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956
6-chloro-N-hexyl-5-nitro-2-propylpyrimidin-4-amine
CID 82459060
N-butyl-6-chloro-2-cyclopropyl-5-nitropyrimidin-4-amine
CID 82459009
4,6-dichloro-5-nitro-N-pentylpyrimidin-2-amine
CID 87963286
6-chloro-2-ethyl-5-nitro-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
CID 82458946
4-chloro-6-(iodomethyl)-2-methylsulfanyl-5-nitropyrimidine
CID 89446971
6-N-ethyl-2-methylsulfanyl-5-nitro-4-N-pentan-3-ylpyrimidine-4,6-diamine
CID 21400900
6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671631
6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671934
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190
N-butyl-2-ethyl-5-nitro-6-propoxypyrimidin-4-amine
CID 82454935
6-butoxy-N-butyl-2-ethyl-5-nitropyrimidin-4-amine
CID 82455056

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine (CID 142846387) is N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine is CCCCNc1nc(SC)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine?
The InChIKey is UJNYUVCXIQMGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2S/c1-3-4-5-11-8-6(14(15)16)7(10)12-9(13-8)17-2/h3-5H2,1-2H3,(H,11,12,13).
What are the key properties of N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine?
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine has a molecular weight of 276.75 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 142846387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).