N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine

C17H16N6O2 — CID 133307674

IUPACN,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine
SMILESCc1cc(N(C)Cc2cnccn2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H16N6O2/c1-12-8-16(22(2)11-14-10-18-6-7-19-14)21-17(20-12)13-4-3-5-15(9-13)23(24)25/h3-10H,11H2,1-2H3
InChIKeyBGHISUHZYCLXDA-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.79
Rot. Bonds5

About N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine

N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine (PubChem CID 133307674) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine
PubChem CID133307674
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC NameN,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine
SMILESCc1cc(N(C)Cc2cnccn2)nc(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H16N6O2/c1-12-8-16(22(2)11-14-10-18-6-7-19-14)21-17(20-12)13-4-3-5-15(9-13)23(24)25/h3-10H,11H2,1-2H3
InChIKeyBGHISUHZYCLXDA-UHFFFAOYSA-N
XLogP2.79
TPSA97.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

N,N,N'-trimethyl-N'-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 133356160
6-methyl-2-(3-nitrophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 71845619
6-methyl-2-(3-nitrophenyl)pyrimidine-4-carbaldehyde
CID 62742267
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
6-(dimethylamino)-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170155
N-benzyl-N,6-dimethyl-2-phenylpyrimidin-4-amine
CID 746584
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
N-butyl-N,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 59340680
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453

Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine (CID 133307674) is N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine is Cc1cc(N(C)Cc2cnccn2)nc(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is BGHISUHZYCLXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-12-8-16(22(2)11-14-10-18-6-7-19-14)21-17(20-12)13-4-3-5-15(9-13)23(24)25/h3-10H,11H2,1-2H3.
What are the key properties of N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine?
N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 336.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-2-(3-nitrophenyl)-N-(pyrazin-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 133307674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).