N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C16H17Cl2N5O2 — CID 23491920

IUPACN-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H17Cl2N5O2/c1-10-4-3-7-22(8-10)16-14(23(24)25)15(19-9-20-16)21-12-6-2-5-11(17)13(12)18/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,19,20,21)
InChIKeyZWEZTASZUJBSPJ-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.67
Rot. Bonds4

About N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23491920) has the molecular formula C16H17Cl2N5O2 and a molecular weight of 382.25 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23491920
Molecular FormulaC16H17Cl2N5O2
Molecular Weight382.25 g/mol
Exact Mass381.08
IUPAC NameN-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C16H17Cl2N5O2/c1-10-4-3-7-22(8-10)16-14(23(24)25)15(19-9-20-16)21-12-6-2-5-11(17)13(12)18/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,19,20,21)
InChIKeyZWEZTASZUJBSPJ-UHFFFAOYSA-N
XLogP4.67
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 54.67
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

N-(4-bromophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491938
1-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]azepane
CID 23489697
6-(3-methylpiperidin-1-yl)-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23492028
4-N-cycloheptyl-6-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530998
N'-[6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23491965
N-(furan-2-ylmethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491913
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
6-(4-methylpiperidin-1-yl)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23492258
N-(2-methoxyethyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23491955
ethyl 1-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
CID 23494308
N-(2-chlorophenyl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492457
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23491920) is N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCN(c2ncnc(Nc3cccc(Cl)c3Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is ZWEZTASZUJBSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O2/c1-10-4-3-7-22(8-10)16-14(23(24)25)15(19-9-20-16)21-12-6-2-5-11(17)13(12)18/h2,5-6,9-10H,3-4,7-8H2,1H3,(H,19,20,21).
What are the key properties of N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 382.25 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-6-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23491920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).