N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline

C31H42ClN11O4 — CID 158474024

IUPACN-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline
SMILESCN(C)CCCNc1cc(Cc2ccccc2[N+](=O)[O-])ncn1.CN(C)CCCNc1cc(Cl)ncn1.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O2.C9H15ClN4.C6H6N2O2/c1-20(2)9-5-8-17-16-11-14(18-12-19-16)10-13-6-3-4-7-15(13)21(22)23;1-14(2)5-3-4-11-9-6-8(10)12-7-13-9;7-5-3-1-2-4-6(5)8(9)10/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,18,19);6-7H,3-5H2,1-2H3,(H,11,12,13);1-4H,7H2
InChIKeyHGSANZXXQHIVLA-UHFFFAOYSA-N
MW668.20 g/mol
LogP5.01
Rot. Bonds14

About N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline

N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline (PubChem CID 158474024) has the molecular formula C31H42ClN11O4 and a molecular weight of 668.20 g/mol. Its IUPAC name is N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline.

Molecular Properties

Compound NameN-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline
PubChem CID158474024
Molecular FormulaC31H42ClN11O4
Molecular Weight668.20 g/mol
Exact Mass667.31
IUPAC NameN-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline
SMILESCN(C)CCCNc1cc(Cc2ccccc2[N+](=O)[O-])ncn1.CN(C)CCCNc1cc(Cl)ncn1.Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O2.C9H15ClN4.C6H6N2O2/c1-20(2)9-5-8-17-16-11-14(18-12-19-16)10-13-6-3-4-7-15(13)21(22)23;1-14(2)5-3-4-11-9-6-8(10)12-7-13-9;7-5-3-1-2-4-6(5)8(9)10/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,18,19);6-7H,3-5H2,1-2H3,(H,11,12,13);1-4H,7H2
InChIKeyHGSANZXXQHIVLA-UHFFFAOYSA-N
XLogP5.01
TPSA194.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.20
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

6-N-[2-[[4-(2,4-dichlorophenyl)-5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 9806637
N-[2-(4-chlorophenyl)ethyl]-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 9953517
{2-[(6-Amino-5-nitro(2-pyridyl))amino]ethyl}[4-(2,4-dichlorophenyl)-5-piperazinylpyrimidin-2-yl]amine
CID 18334985
N'-[4-(2-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 18334999
[5-Amino-4-(2,4-dichlorophenyl) pyrimidin-2-yl]{[(6-amino-5-nitro(2-pyridyl))amino]ethyl}amine
CID 22142459
N-[2-(4-chlorophenyl)ethyl]-7-(1,4-diazepan-1-yl)-6-nitroquinazolin-4-amine
CID 44367342
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine
CID 45379921
6-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 70687431
N'-[4-(4-chlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 137653777
5-chloro-6-ethyl-N-[1-(4-nitrophenyl)propyl]pyrimidin-4-amine
CID 16076194
N-[2-(4-chlorophenyl)ethyl]-7-(4-methylpiperazin-1-yl)-6-nitroquinazolin-4-amine
CID 10025517
N-[2-(4-chlorophenyl)ethyl]-6-nitroquinazolin-4-amine
CID 44367471

Frequently Asked Questions

What is the IUPAC name of N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline?
The IUPAC name of N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline (CID 158474024) is N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline.
What is the SMILES notation for N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline?
The canonical SMILES for N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline is CN(C)CCCNc1cc(Cc2ccccc2[N+](=O)[O-])ncn1.CN(C)CCCNc1cc(Cl)ncn1.Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline?
The InChIKey is HGSANZXXQHIVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.C9H15ClN4.C6H6N2O2/c1-20(2)9-5-8-17-16-11-14(18-12-19-16)10-13-6-3-4-7-15(13)21(22)23;1-14(2)5-3-4-11-9-6-8(10)12-7-13-9;7-5-3-1-2-4-6(5)8(9)10/h3-4,6-7,11-12H,5,8-10H2,1-2H3,(H,17,18,19);6-7H,3-5H2,1-2H3,(H,11,12,13);1-4H,7H2.
What are the key properties of N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline?
N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline has a molecular weight of 668.20 g/mol, XLogP of 5.01, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloropyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine;N',N'-dimethyl-N-[6-[(2-nitrophenyl)methyl]pyrimidin-4-yl]propane-1,3-diamine;2-nitroaniline is sourced from PubChem (CID 158474024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).