6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine

C13H12Cl2N4O4 — CID 10784663

IUPAC6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine
SMILESCOc1cc(Cl)c(Nc2nc(C)nc(Cl)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H12Cl2N4O4/c1-6-16-12(15)11(19(20)21)13(17-6)18-10-8(14)4-7(22-2)5-9(10)23-3/h4-5H,1-3H3,(H,16,17,18)
InChIKeyQWDFOHKLFROWGP-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.76
Rot. Bonds5

About 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine

6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine (PubChem CID 10784663) has the molecular formula C13H12Cl2N4O4 and a molecular weight of 359.17 g/mol. Its IUPAC name is 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine
PubChem CID10784663
Molecular FormulaC13H12Cl2N4O4
Molecular Weight359.17 g/mol
Exact Mass358.02
IUPAC Name6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine
SMILESCOc1cc(Cl)c(Nc2nc(C)nc(Cl)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H12Cl2N4O4/c1-6-16-12(15)11(19(20)21)13(17-6)18-10-8(14)4-7(22-2)5-9(10)23-3/h4-5H,1-3H3,(H,16,17,18)
InChIKeyQWDFOHKLFROWGP-UHFFFAOYSA-N
XLogP3.76
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.76
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

1,3,5-trimethoxy-2-nitrobenzene
CID 518903
3,5-dimethoxy-2-nitrobenzoyl chloride
CID 14604499
1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
3,5-dimethoxy-2-nitrophenol
CID 10965507
1-chloro-3-methoxy-5-(methoxymethoxy)-2-nitrobenzene
CID 72707809
2-chloro-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 4272021
2-chloro-6-methoxy-4-methyl-3-nitropyridine
CID 146235051
4-chloro-6,8-dimethoxy-2-methylquinazoline
CID 89399960
2,4,7-trichloro-6-methoxy-3-nitroquinoline
CID 97181891
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 2846942
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine (CID 10784663) is 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine is COc1cc(Cl)c(Nc2nc(C)nc(Cl)c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine?
The InChIKey is QWDFOHKLFROWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O4/c1-6-16-12(15)11(19(20)21)13(17-6)18-10-8(14)4-7(22-2)5-9(10)23-3/h4-5H,1-3H3,(H,16,17,18).
What are the key properties of 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine?
6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine has a molecular weight of 359.17 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-chloro-4,6-dimethoxyphenyl)-2-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 10784663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).