6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine

C18H15Cl2N5O2 — CID 23483543

IUPAC6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H15Cl2N5O2/c1-11(12-5-3-2-4-6-12)23-17-16(25(26)27)18(22-10-21-17)24-15-8-13(19)7-14(20)9-15/h2-11H,1H3,(H2,21,22,23,24)
InChIKeyIMEHGGWOBAEOHX-UHFFFAOYSA-N
MW404.26 g/mol
LogP5.61
Rot. Bonds6

About 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine

6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine (PubChem CID 23483543) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
PubChem CID23483543
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Name6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H15Cl2N5O2/c1-11(12-5-3-2-4-6-12)23-17-16(25(26)27)18(22-10-21-17)24-15-8-13(19)7-14(20)9-15/h2-11H,1H3,(H2,21,22,23,24)
InChIKeyIMEHGGWOBAEOHX-UHFFFAOYSA-N
XLogP5.61
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 55.61
H-Bond Donors ≤ 52
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

5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
6-N-(3,4-difluorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 22528316
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270
4-N-tert-butyl-6-N-(3,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478636
6-N-(2,3-dimethylphenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23495249
N-(3,5-dichlorophenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 23483587
4-N,4-N-dimethyl-5-nitro-6-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23488900
4-N-(3,5-dichlorophenyl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
CID 23483538
2-[2-chloro-5-methyl-4-[[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483102
1-[4-[[6-(3,5-dichloroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23483576
6-N-(2-methylquinolin-5-yl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 22528341
4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482022

Frequently Asked Questions

What is the IUPAC name of 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine (CID 23483543) is 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine is CC(Nc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
The InChIKey is IMEHGGWOBAEOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c1-11(12-5-3-2-4-6-12)23-17-16(25(26)27)18(22-10-21-17)24-15-8-13(19)7-14(20)9-15/h2-11H,1H3,(H2,21,22,23,24).
What are the key properties of 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine?
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine has a molecular weight of 404.26 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23483543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).