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

C16H17Cl2N5O2 — CID 23485443

IUPACN-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCCN1c1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17Cl2N5O2/c1-10-4-2-3-7-22(10)16-14(23(24)25)15(19-9-20-16)21-11-5-6-12(17)13(18)8-11/h5-6,8-10H,2-4,7H2,1H3,(H,19,20,21)
InChIKeyJQRAYBKQTFBAKM-UHFFFAOYSA-N
MW382.25 g/mol
LogP4.81
Rot. Bonds4

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

N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 23485443) has the molecular formula C16H17Cl2N5O2 and a molecular weight of 382.25 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID23485443
Molecular FormulaC16H17Cl2N5O2
Molecular Weight382.25 g/mol
Exact Mass381.08
IUPAC NameN-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCCN1c1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H17Cl2N5O2/c1-10-4-2-3-7-22(10)16-14(23(24)25)15(19-9-20-16)21-11-5-6-12(17)13(18)8-11/h5-6,8-10H,2-4,7H2,1H3,(H,19,20,21)
InChIKeyJQRAYBKQTFBAKM-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
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-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492114
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492094
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23485427
6-(2-methylpiperidin-1-yl)-N-(4-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23483725
N-methyl-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23486885
N-(2-bromophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492107
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
2-methyl-N-[6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 23492081
4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
CID 62102665
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492445
N-(3,4-dichlorophenyl)-5-nitro-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23485447
6-(2-methylpiperidin-1-yl)-5-nitro-N-prop-2-enylpyrimidin-4-amine
CID 23487885

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 23485443) is N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCCN1c1ncnc(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is JQRAYBKQTFBAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N5O2/c1-10-4-2-3-7-22(10)16-14(23(24)25)15(19-9-20-16)21-11-5-6-12(17)13(18)8-11/h5-6,8-10H,2-4,7H2,1H3,(H,19,20,21).
What are the key properties of N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 382.25 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).