N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine

C14H13BrCl3N3 — CID 107792299

IUPACN-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)C)nc1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H13BrCl3N3/c1-6(2)13-20-12(18)7(3)14(21-13)19-9-5-4-8(15)10(16)11(9)17/h4-6H,1-3H3,(H,19,20,21)
InChIKeyWMCFFGKTDKTXJY-UHFFFAOYSA-N
MW409.54 g/mol
LogP6.37
Rot. Bonds3

About N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine

N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine (PubChem CID 107792299) has the molecular formula C14H13BrCl3N3 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
PubChem CID107792299
Molecular FormulaC14H13BrCl3N3
Molecular Weight409.54 g/mol
Exact Mass406.94
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)C)nc1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C14H13BrCl3N3/c1-6(2)13-20-12(18)7(3)14(21-13)19-9-5-4-8(15)10(16)11(9)17/h4-6H,1-3H3,(H,19,20,21)
InChIKeyWMCFFGKTDKTXJY-UHFFFAOYSA-N
XLogP6.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-chlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 81280388
N-(2-bromo-5-methylphenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 82766249
N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine
CID 107792315
6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine
CID 80973856
6-chloro-N-(2,5-dichloro-4-methylphenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 104727798
4-chloro-3-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
CID 80970291
6-chloro-5-methyl-2-propan-2-yl-N-thiophen-3-ylpyrimidin-4-amine
CID 80978315
N-(4-bromo-2,3-dichlorophenyl)-3,5,6-trichloropyridin-2-amine
CID 114002020
N-[(2-bromo-5-fluorophenyl)methyl]-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 106193591
N-(4-bromo-2,3-dichlorophenyl)-4-chloro-1,2,5-thiadiazol-3-amine
CID 107792312
6-chloro-N-(2,6-dichloro-4-fluorophenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 83079114
6-chloro-N-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80972758

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine (CID 107792299) is N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine is Cc1c(Cl)nc(C(C)C)nc1Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is WMCFFGKTDKTXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl3N3/c1-6(2)13-20-12(18)7(3)14(21-13)19-9-5-4-8(15)10(16)11(9)17/h4-6H,1-3H3,(H,19,20,21).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine?
N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 409.54 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 107792299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).