6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C19H18ClN5O4 — CID 23494819

IUPAC6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN5O4/c1-28-14-7-8-16(29-2)15(9-14)24-19-17(25(26)27)18(22-11-23-19)21-10-12-3-5-13(20)6-4-12/h3-9,11H,10H2,1-2H3,(H2,21,22,23,24)
InChIKeyJAZAVECHCFZJAA-UHFFFAOYSA-N
MW415.84 g/mol
LogP4.41
Rot. Bonds8

About 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23494819) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23494819
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(OC)c(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C19H18ClN5O4/c1-28-14-7-8-16(29-2)15(9-14)24-19-17(25(26)27)18(22-11-23-19)21-10-12-3-5-13(20)6-4-12/h3-9,11H,10H2,1-2H3,(H2,21,22,23,24)
InChIKeyJAZAVECHCFZJAA-UHFFFAOYSA-N
XLogP4.41
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(5-chloro-2-pyridinyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494626
6-N-benzyl-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480318
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494596
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
6-N-(2,5-dimethoxyphenyl)-4-N,4-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 23488685
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
4-N-(2-chloro-5-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80791487

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23494819) is 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(OC)c(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is JAZAVECHCFZJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-28-14-7-8-16(29-2)15(9-14)24-19-17(25(26)27)18(22-11-23-19)21-10-12-3-5-13(20)6-4-12/h3-9,11H,10H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 415.84 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).