N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine

C12H13ClN6O2 — CID 80898821

IUPACN-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
SMILESCN(Cc1ccccc1Cl)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O2/c1-18(6-8-4-2-3-5-9(8)13)12-10(19(20)21)11(17-14)15-7-16-12/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyCWLOFYOTTBHSSZ-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.96
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 80898821) has the molecular formula C12H13ClN6O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
PubChem CID80898821
Molecular FormulaC12H13ClN6O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC NameN-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
SMILESCN(Cc1ccccc1Cl)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O2/c1-18(6-8-4-2-3-5-9(8)13)12-10(19(20)21)11(17-14)15-7-16-12/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyCWLOFYOTTBHSSZ-UHFFFAOYSA-N
XLogP1.96
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

N-[(2-fluorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80898186
N-[(2-bromophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80899819
4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491848
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 80943199
6-hydrazinyl-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 80929408
6-chloro-N-[(2-fluorophenyl)methyl]-N-methyl-5-nitropyrimidin-4-amine
CID 62101190
N-(cyclopropylmethyl)-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80899454
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
CID 80916272
6-hydrazinyl-N-methyl-5-nitro-N-(2-pyrrolidin-1-ylethyl)pyrimidin-4-amine
CID 80914009
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001
4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
CID 80930017

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine (CID 80898821) is N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine is CN(Cc1ccccc1Cl)c1ncnc(NN)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is CWLOFYOTTBHSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2/c1-18(6-8-4-2-3-5-9(8)13)12-10(19(20)21)11(17-14)15-7-16-12/h2-5,7H,6,14H2,1H3,(H,15,16,17).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 308.73 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80898821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).