6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine

C13H15ClN6O2S — CID 122671934

IUPAC6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NCc2cnc(C)nc2)n1
InChIInChI=1S/C13H15ClN6O2S/c1-3-4-23-13-18-11(14)10(20(21)22)12(19-13)17-7-9-5-15-8(2)16-6-9/h5-6H,3-4,7H2,1-2H3,(H,17,18,19)
InChIKeyFXCLRQAKICJUSM-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.25
Rot. Bonds7

About 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine

6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine (PubChem CID 122671934) has the molecular formula C13H15ClN6O2S and a molecular weight of 354.82 g/mol. Its IUPAC name is 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
PubChem CID122671934
Molecular FormulaC13H15ClN6O2S
Molecular Weight354.82 g/mol
Exact Mass354.07
IUPAC Name6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(NCc2cnc(C)nc2)n1
InChIInChI=1S/C13H15ClN6O2S/c1-3-4-23-13-18-11(14)10(20(21)22)12(19-13)17-7-9-5-15-8(2)16-6-9/h5-6H,3-4,7H2,1-2H3,(H,17,18,19)
InChIKeyFXCLRQAKICJUSM-UHFFFAOYSA-N
XLogP3.25
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-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-4-N-[(2-methylpyrimidin-5-yl)methyl]-2-propylsulfanylpyrimidine-4,5-diamine
CID 122671787
6-chloro-N-[(3,4-difluorophenyl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 122671631
4-chloro-6-methyl-5-nitro-2-propylsulfanylpyrimidine
CID 90395890
6-methyl-5-nitro-2-propylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 162613124
trans-(1S,2S)-2-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol
CID 87885127
(1R,2S,3S)-3-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentan-1-ol
CID 144528987
N-butyl-6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-amine
CID 142846387
4-N-[[4-(aminomethyl)phenyl]methyl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 130234648
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]oxolan-2-yl]methyl benzoate
CID 139235669
4-chloro-6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-5-nitro-2-propylsulfanylpyrimidine
CID 162134450
4-[(6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-yl)amino]-N-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-6-carboxamide
CID 22619921
6-chloro-2-ethyl-5-nitro-N-pentylpyrimidin-4-amine
CID 82458956

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine (CID 122671934) is 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine is CCCSc1nc(Cl)c([N+](=O)[O-])c(NCc2cnc(C)nc2)n1.
What is the InChIKey of 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The InChIKey is FXCLRQAKICJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O2S/c1-3-4-23-13-18-11(14)10(20(21)22)12(19-13)17-7-9-5-15-8(2)16-6-9/h5-6H,3-4,7H2,1-2H3,(H,17,18,19).
What are the key properties of 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine?
6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine has a molecular weight of 354.82 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-methylpyrimidin-5-yl)methyl]-5-nitro-2-propylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 122671934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).