2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine

C9H6Cl3N7O4 — CID 158883695

IUPAC2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
SMILESCNc1nc(Cl)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C5H5ClN4O2.C4HCl2N3O2/c1-7-4-3(10(11)12)2-8-5(6)9-4;5-3-2(9(10)11)1-7-4(6)8-3/h2H,1H3,(H,7,8,9);1H
InChIKeyJDIPBVQNHKKNMI-UHFFFAOYSA-N
MW382.55 g/mol
LogP2.77
Rot. Bonds3

About 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine

2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine (PubChem CID 158883695) has the molecular formula C9H6Cl3N7O4 and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine.

Molecular Properties

Compound Name2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
PubChem CID158883695
Molecular FormulaC9H6Cl3N7O4
Molecular Weight382.55 g/mol
Exact Mass380.95
IUPAC Name2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
SMILESCNc1nc(Cl)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C5H5ClN4O2.C4HCl2N3O2/c1-7-4-3(10(11)12)2-8-5(6)9-4;5-3-2(9(10)11)1-7-4(6)8-3/h2H,1H3,(H,7,8,9);1H
InChIKeyJDIPBVQNHKKNMI-UHFFFAOYSA-N
XLogP2.77
TPSA149.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide
CID 158415225
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 114043451
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 157386762
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 114043110
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
2-chloro-5-nitro-N-pent-4-yn-2-ylpyrimidin-4-amine
CID 106196060
2-chloro-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 114043393
2-chloro-N-(2,3-dimethylcyclopentyl)-5-nitropyrimidin-4-amine
CID 114043337
2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-N,N-dimethylpropanamide
CID 114043204
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine?
The IUPAC name of 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine (CID 158883695) is 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine.
What is the SMILES notation for 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine?
The canonical SMILES for 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine is CNc1nc(Cl)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine?
The InChIKey is JDIPBVQNHKKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN4O2.C4HCl2N3O2/c1-7-4-3(10(11)12)2-8-5(6)9-4;5-3-2(9(10)11)1-7-4(6)8-3/h2H,1H3,(H,7,8,9);1H.
What are the key properties of 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine?
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine has a molecular weight of 382.55 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine is sourced from PubChem (CID 158883695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).