4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine

C11H8Cl2N6O2 — CID 6021592

IUPAC4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(N/N=C\c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H8Cl2N6O2/c12-7-2-1-6(8(13)3-7)4-17-18-11-9(19(20)21)10(14)15-5-16-11/h1-5H,(H3,14,15,16,18)/b17-4-
InChIKeyRQTVURRRDLWOOK-INGKJJEOSA-N
MW327.13 g/mol
LogP2.72
Rot. Bonds4

About 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine

4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine (PubChem CID 6021592) has the molecular formula C11H8Cl2N6O2 and a molecular weight of 327.13 g/mol. Its IUPAC name is 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
PubChem CID6021592
Molecular FormulaC11H8Cl2N6O2
Molecular Weight327.13 g/mol
Exact Mass326.01
IUPAC Name4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(N/N=C\c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H8Cl2N6O2/c12-7-2-1-6(8(13)3-7)4-17-18-11-9(19(20)21)10(14)15-5-16-11/h1-5H,(H3,14,15,16,18)/b17-4-
InChIKeyRQTVURRRDLWOOK-INGKJJEOSA-N
XLogP2.72
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-N-[(4-methoxyphenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine
CID 4091220
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-nitroaniline
CID 6174360
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
4-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 50883758
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 80801401
4-N-(2,4-dichlorophenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533172
N-[(2,4-dichlorophenyl)methylideneamino]methanamine
CID 67650124
N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94833575
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
4-N-(2,5-dichlorophenyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485490

Frequently Asked Questions

What is the IUPAC name of 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine (CID 6021592) is 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine is Nc1ncnc(N/N=C\c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine?
The InChIKey is RQTVURRRDLWOOK-INGKJJEOSA-N. The full InChI is InChI=1S/C11H8Cl2N6O2/c12-7-2-1-6(8(13)3-7)4-17-18-11-9(19(20)21)10(14)15-5-16-11/h1-5H,(H3,14,15,16,18)/b17-4-.
What are the key properties of 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine?
4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine has a molecular weight of 327.13 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 6021592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).