N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

C17H16N6O4 — CID 7585700

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cc(NC[C@@H]2COc3ccccc3O2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C17H16N6O4/c1-11-6-16(21-17(20-11)22-9-12(7-19-22)23(24)25)18-8-13-10-26-14-4-2-3-5-15(14)27-13/h2-7,9,13H,8,10H2,1H3,(H,18,20,21)/t13-/m1/s1
InChIKeyJHDJHEPXUKEOBQ-CYBMUJFWSA-N
MW368.35 g/mol
LogP2.13
Rot. Bonds5

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine (PubChem CID 7585700) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
PubChem CID7585700
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cc(NC[C@@H]2COc3ccccc3O2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C17H16N6O4/c1-11-6-16(21-17(20-11)22-9-12(7-19-22)23(24)25)18-8-13-10-26-14-4-2-3-5-15(14)27-13/h2-7,9,13H,8,10H2,1H3,(H,18,20,21)/t13-/m1/s1
InChIKeyJHDJHEPXUKEOBQ-CYBMUJFWSA-N
XLogP2.13
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-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

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-methyl-2-pyridin-2-ylpyrimidin-4-amine
CID 166196115
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-nitrobenzonitrile
CID 7776835
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 55557870
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine
CID 42943703
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-ethylsulfanylpyrazin-2-amine
CID 97030115
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 94178882
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 27247904
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(dimethylamino)-5-nitrobenzamide
CID 51154791
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine (CID 7585700) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine is Cc1cc(NC[C@@H]2COc3ccccc3O2)nc(-n2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is JHDJHEPXUKEOBQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-11-6-16(21-17(20-11)22-9-12(7-19-22)23(24)25)18-8-13-10-26-14-4-2-3-5-15(14)27-13/h2-7,9,13H,8,10H2,1H3,(H,18,20,21)/t13-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 368.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 7585700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).