N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

C18H15ClN4O3 — CID 22534922

IUPACN-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN4O3/c1-12-2-8-15(9-3-12)26-18-16(23(24)25)17(21-11-22-18)20-10-13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3,(H,20,21,22)
InChIKeyZRPVWSJOHBGSRX-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.75
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22534922) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22534922
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC NameN-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H15ClN4O3/c1-12-2-8-15(9-3-12)26-18-16(23(24)25)17(21-11-22-18)20-10-13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3,(H,20,21,22)
InChIKeyZRPVWSJOHBGSRX-UHFFFAOYSA-N
XLogP4.75
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.75
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

4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482147
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760
6-N-[(4-chlorophenyl)methyl]-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488753
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (CID 22534922) is N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is Cc1ccc(Oc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is ZRPVWSJOHBGSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-12-2-8-15(9-3-12)26-18-16(23(24)25)17(21-11-22-18)20-10-13-4-6-14(19)7-5-13/h2-9,11H,10H2,1H3,(H,20,21,22).
What are the key properties of N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 370.80 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22534922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).