6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine

C11H17ClN6O2 — CID 63896770

IUPAC6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCN1CCN(C)C(CNc2ncnc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H17ClN6O2/c1-16-3-4-17(2)8(6-16)5-13-11-9(18(19)20)10(12)14-7-15-11/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyJSSUCKOZDJPWQM-UHFFFAOYSA-N
MW300.75 g/mol
LogP0.70
Rot. Bonds4

About 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine

6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 63896770) has the molecular formula C11H17ClN6O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine
PubChem CID63896770
Molecular FormulaC11H17ClN6O2
Molecular Weight300.75 g/mol
Exact Mass300.11
IUPAC Name6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCN1CCN(C)C(CNc2ncnc(Cl)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H17ClN6O2/c1-16-3-4-17(2)8(6-16)5-13-11-9(18(19)20)10(12)14-7-15-11/h7-8H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyJSSUCKOZDJPWQM-UHFFFAOYSA-N
XLogP0.70
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylpyrimidin-4-amine
CID 63897136
6-chloro-4-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyrimidine-4,5-diamine
CID 63897975
6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114516456
4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 106029026
4-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80819515
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluoro-6-methylpyrimidin-4-amine
CID 113234222
4-N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-N,5-diethylpyrimidine-4,6-diamine
CID 80819508
6-hydrazinyl-N-[(1-methylpiperidin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 80903432
N-[(1,4-dimethylpiperazin-2-yl)methyl]-6-nitropyridin-3-amine
CID 63897277
4-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-ethylpyrimidine-4,6-diamine
CID 80839219
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-nitroaniline
CID 63897830
N-[(1,4-dimethylpiperazin-2-yl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 102686498

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine (CID 63896770) is 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine is CN1CCN(C)C(CNc2ncnc(Cl)c2[N+](=O)[O-])C1.
What is the InChIKey of 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is JSSUCKOZDJPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN6O2/c1-16-3-4-17(2)8(6-16)5-13-11-9(18(19)20)10(12)14-7-15-11/h7-8H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 300.75 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 63896770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).