4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C18H25ClN6O2 — CID 10000619

IUPAC4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCCCCCCCNc1nc(NCc2ccccc2Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H25ClN6O2/c19-15-9-5-4-8-14(15)12-22-18-23-13-16(25(26)27)17(24-18)21-11-7-3-1-2-6-10-20/h4-5,8-9,13H,1-3,6-7,10-12,20H2,(H2,21,22,23,24)
InChIKeyZHRPDCBTUCUNAX-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.97
Rot. Bonds12

About 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10000619) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10000619
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCCCCCCCNc1nc(NCc2ccccc2Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H25ClN6O2/c19-15-9-5-4-8-14(15)12-22-18-23-13-16(25(26)27)17(24-18)21-11-7-3-1-2-6-10-20/h4-5,8-9,13H,1-3,6-7,10-12,20H2,(H2,21,22,23,24)
InChIKeyZHRPDCBTUCUNAX-UHFFFAOYSA-N
XLogP3.97
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-Benzylamino-5-nitropyridine
CID 261542
6-N-[2-[[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
CID 53396311
2-[4-(2-Chloro-5-nitrobenzyl)-1-piperazinyl]pyrimidine
CID 791351
N-(3-chloro-4-methylphenyl)-5-nitropyridin-2-amine
CID 3146292
4-N-(3-chlorophenyl)-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3773800
N4-benzyl-N2-isobutyl-5-nitropyrimidine-2,4,6-triamine
CID 4571991
4-Amino-6-(benzylamino)-5-nitropyrimidine
CID 3317325
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-(2,5-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

Frequently Asked Questions

What is the IUPAC name of 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10000619) is 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCCCCCCCNc1nc(NCc2ccccc2Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is ZHRPDCBTUCUNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c19-15-9-5-4-8-14(15)12-22-18-23-13-16(25(26)27)17(24-18)21-11-7-3-1-2-6-10-20/h4-5,8-9,13H,1-3,6-7,10-12,20H2,(H2,21,22,23,24).
What are the key properties of 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 392.89 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-aminoheptyl)-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10000619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).