4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C19H24Cl2N6O2 — CID 10252616

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccc(Cl)cc3Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24Cl2N6O2/c20-15-6-5-14(16(21)7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)
InChIKeyADURJIGIBOQRQJ-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.48
Rot. Bonds8

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10252616) has the molecular formula C19H24Cl2N6O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10252616
Molecular FormulaC19H24Cl2N6O2
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccc(Cl)cc3Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24Cl2N6O2/c20-15-6-5-14(16(21)7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)
InChIKeyADURJIGIBOQRQJ-UHFFFAOYSA-N
XLogP4.48
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Related Compounds

N2-(2-((4-(2,4-Dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)-5-nitropyridine-2,6-diamine
CID 9957049
Chir-98023
CID 9847557
6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 53396311
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 22142505
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(5-phenyl-1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 22142614
6-N-[2-[[4-(2,4-dichlorophenyl)-5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 9806637
N2-(2-chlorobenzyl)-N4-(7-aminoheptyl)-5-nitropyrimidine-2,4-diamine
CID 10000619
N2-(2,5-difluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10001382
N2-(2-chlorobenzyl)-N4-((4-((dimethylamino)methyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10002960
N2-(4-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10045795
N*4*-(4-aminomethyl-cyclohexylmethyl)-5-nitro-N*2*-(2-o-tolyl-ethyl)-pyrimidine-2,4-diamine
CID 10069466
N2-(2-chlorobenzyl)-N4-(3-(aminomethyl)benzyl)-5-nitropyrimidine-2,4-diamine
CID 10092312

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10252616) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCc3ccc(Cl)cc3Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is ADURJIGIBOQRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N6O2/c20-15-6-5-14(16(21)7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 439.35 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10252616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).