4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine

C12H11BrCl2N4O — CID 107794910

IUPAC4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine
SMILESCOCc1nc(N)cc(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C12H11BrCl2N4O/c1-20-5-10-18-8(16)4-9(19-10)17-7-3-2-6(13)11(14)12(7)15/h2-4H,5H2,1H3,(H3,16,17,18,19)
InChIKeyAGAQAWNRLPRFCL-UHFFFAOYSA-N
MW378.06 g/mol
LogP4.02
Rot. Bonds4

About 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine

4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine (PubChem CID 107794910) has the molecular formula C12H11BrCl2N4O and a molecular weight of 378.06 g/mol. Its IUPAC name is 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine
PubChem CID107794910
Molecular FormulaC12H11BrCl2N4O
Molecular Weight378.06 g/mol
Exact Mass375.95
IUPAC Name4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine
SMILESCOCc1nc(N)cc(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C12H11BrCl2N4O/c1-20-5-10-18-8(16)4-9(19-10)17-7-3-2-6(13)11(14)12(7)15/h2-4H,5H2,1H3,(H3,16,17,18,19)
InChIKeyAGAQAWNRLPRFCL-UHFFFAOYSA-N
XLogP4.02
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-bromo-2,3-dichlorophenyl)-2-propylpyrimidine-4,6-diamine
CID 107794868
N-(4-bromo-2,3-dichlorophenyl)-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 107795388
4-N-(2-chlorophenyl)-2-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 53214574
4-N-(2-bromo-4-methylphenyl)-2-ethylpyrimidine-4,6-diamine
CID 80934075
4-N-(2-bromo-5-chloro-4-methylphenyl)-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine
CID 104725543
N-(5-bromo-2-fluorophenyl)-6-chloro-2-(methoxymethyl)pyrimidin-4-amine
CID 113400836
N-(4-bromo-2,3-dichlorophenyl)-6-chloropyridin-2-amine
CID 107792273
4-N-(4-bromo-2-ethylphenyl)-2-ethylpyrimidine-4,6-diamine
CID 81289211
N-(4-bromo-3-fluorophenyl)-6-hydrazinyl-2-(methoxymethyl)pyrimidin-4-amine
CID 113401888
4-N-(3-bromo-2-methylphenyl)-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine
CID 107638612
4-N-(2-chloro-5-methylphenyl)-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine
CID 107638868
6-chloro-N-(2-chloro-5-fluorophenyl)-2-(methoxymethyl)pyrimidin-4-amine
CID 107530548

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine (CID 107794910) is 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine is COCc1nc(N)cc(Nc2ccc(Br)c(Cl)c2Cl)n1.
What is the InChIKey of 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine?
The InChIKey is AGAQAWNRLPRFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrCl2N4O/c1-20-5-10-18-8(16)4-9(19-10)17-7-3-2-6(13)11(14)12(7)15/h2-4H,5H2,1H3,(H3,16,17,18,19).
What are the key properties of 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine?
4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine has a molecular weight of 378.06 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2,3-dichlorophenyl)-2-(methoxymethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 107794910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).