6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine

C12H11ClN4O4 — CID 62101180

IUPAC6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H11ClN4O4/c1-20-8-4-3-7(5-9(8)21-2)16-12-10(17(18)19)11(13)14-6-15-12/h3-6H,1-2H3,(H,14,15,16)
InChIKeyGYXVBTZSEVWMMN-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.80
Rot. Bonds5

About 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine

6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine (PubChem CID 62101180) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
PubChem CID62101180
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1OC
InChIInChI=1S/C12H11ClN4O4/c1-20-8-4-3-7(5-9(8)21-2)16-12-10(17(18)19)11(13)14-6-15-12/h3-6H,1-2H3,(H,14,15,16)
InChIKeyGYXVBTZSEVWMMN-UHFFFAOYSA-N
XLogP2.80
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.80
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-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
5-bromo-6-chloro-N-(3,4-dimethoxyphenyl)pyrimidin-4-amine
CID 114071661
6-chloro-N-(4-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 23477343
6-chloro-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-5-nitropyrimidin-4-amine
CID 86615745
4-N-(3-fluoro-4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80773271
6-chloro-5-nitro-N-(4-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 62100522
6-chloro-N-(3-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62100386
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
CID 62101847
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine (CID 62101180) is 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine is COc1ccc(Nc2ncnc(Cl)c2[N+](=O)[O-])cc1OC.
What is the InChIKey of 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is GYXVBTZSEVWMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-20-8-4-3-7(5-9(8)21-2)16-12-10(17(18)19)11(13)14-6-15-12/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 310.70 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62101180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).