2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine

C29H41ClN10O4 — CID 157151515

IUPAC2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine
SMILESCN1CCC(N(C)c2ccc(N)cn2)CC1.CN1CCC(N(C)c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C12H18N4O2.C12H20N4.C5H3ClN2O2/c1-14-7-5-10(6-8-14)15(2)12-4-3-11(9-13-12)16(17)18;1-15-7-5-11(6-8-15)16(2)12-4-3-10(13)9-14-12;6-5-2-1-4(3-7-5)8(9)10/h3-4,9-10H,5-8H2,1-2H3;3-4,9,11H,5-8,13H2,1-2H3;1-3H
InChIKeyYEPGBVHNBDZXKH-UHFFFAOYSA-N
MW629.17 g/mol
LogP4.36
Rot. Bonds6

About 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine

2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine (PubChem CID 157151515) has the molecular formula C29H41ClN10O4 and a molecular weight of 629.17 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine
PubChem CID157151515
Molecular FormulaC29H41ClN10O4
Molecular Weight629.17 g/mol
Exact Mass628.30
IUPAC Name2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine
SMILESCN1CCC(N(C)c2ccc(N)cn2)CC1.CN1CCC(N(C)c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C12H18N4O2.C12H20N4.C5H3ClN2O2/c1-14-7-5-10(6-8-14)15(2)12-4-3-11(9-13-12)16(17)18;1-15-7-5-11(6-8-15)16(2)12-4-3-10(13)9-14-12;6-5-2-1-4(3-7-5)8(9)10/h3-4,9-10H,5-8H2,1-2H3;3-4,9,11H,5-8,13H2,1-2H3;1-3H
InChIKeyYEPGBVHNBDZXKH-UHFFFAOYSA-N
XLogP4.36
TPSA163.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-Chloro-pyridin-2-yl)-(3,5-dinitro-pyridin-2-yl)-amine
CID 3097917
3,12-Bis(4-chloro-6-methyl-3-nitro-2-pyridyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecane
CID 493202
3-Chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;5-chloro-6-(4,4-difluoropiperidin-1-yl)pyridin-3-amine
CID 156213019
1-(3-Chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
CID 156565847
4-Chloro-2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine
CID 156565891
2-Chloro-5-nitropyridin-4-amine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridin-4-amine
CID 156565939
1-(3-Chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;5-chloro-6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
CID 156565942
1-(5-Nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine;6-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyridin-3-amine
CID 156566036
1-(5-Nitro-2-pyridinyl)piperazine;1-(5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
CID 156566091
2-Chloro-5-nitropyridine;2-(4,4-difluoropiperidin-1-yl)-5-nitropyridine
CID 160140793
2-N-[6-(methylamino)-3-pyridinyl]-5-(trifluoromethyl)pyridine-2,3-diamine;N-methyl-5-nitropyridin-2-amine;2-N-methyl-5-N-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]pyridine-2,5-diamine;2-N-methylpyridine-2,5-diamine
CID 161885958
5-Chloro-2-nitropyridine;1-ethyl-4-(6-nitro-3-pyridinyl)piperazine;5-(4-ethylpiperazin-1-yl)pyridin-2-amine;methane;2-nitro-5-piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 167559267

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine?
The IUPAC name of 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine (CID 157151515) is 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine.
What is the SMILES notation for 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine?
The canonical SMILES for 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine is CN1CCC(N(C)c2ccc(N)cn2)CC1.CN1CCC(N(C)c2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine?
The InChIKey is YEPGBVHNBDZXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2.C12H20N4.C5H3ClN2O2/c1-14-7-5-10(6-8-14)15(2)12-4-3-11(9-13-12)16(17)18;1-15-7-5-11(6-8-15)16(2)12-4-3-10(13)9-14-12;6-5-2-1-4(3-7-5)8(9)10/h3-4,9-10H,5-8H2,1-2H3;3-4,9,11H,5-8,13H2,1-2H3;1-3H.
What are the key properties of 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine?
2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine has a molecular weight of 629.17 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;N-methyl-N-(1-methylpiperidin-4-yl)-5-nitropyridin-2-amine;2-N-methyl-2-N-(1-methylpiperidin-4-yl)pyridine-2,5-diamine is sourced from PubChem (CID 157151515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).