6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine

C14H13Cl4N3 — CID 80973856

IUPAC6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)C)nc1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H13Cl4N3/c1-6(2)13-20-12(18)7(3)14(21-13)19-11-5-9(16)8(15)4-10(11)17/h4-6H,1-3H3,(H,19,20,21)
InChIKeyOZMRTFXQRVHCLQ-UHFFFAOYSA-N
MW365.09 g/mol
LogP6.27
Rot. Bonds3

About 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine

6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine (PubChem CID 80973856) has the molecular formula C14H13Cl4N3 and a molecular weight of 365.09 g/mol. Its IUPAC name is 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine
PubChem CID80973856
Molecular FormulaC14H13Cl4N3
Molecular Weight365.09 g/mol
Exact Mass362.99
IUPAC Name6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine
SMILESCc1c(Cl)nc(C(C)C)nc1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H13Cl4N3/c1-6(2)13-20-12(18)7(3)14(21-13)19-11-5-9(16)8(15)4-10(11)17/h4-6H,1-3H3,(H,19,20,21)
InChIKeyOZMRTFXQRVHCLQ-UHFFFAOYSA-N
XLogP6.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.09
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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-N-(2,6-dichloro-4-fluorophenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 83079114
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
6-chloro-N-(3-chloro-4-fluorophenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80972758
6-chloro-2-ethyl-5-methyl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine
CID 80973855
N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 107792299
6-chloro-N-(3-iodophenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80972906
6-chloro-5-methyl-2-propan-2-yl-N-thiophen-3-ylpyrimidin-4-amine
CID 80978315
6-chloro-N-(3-ethylphenyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80971019
6-chloro-5-methyl-N-(3-methylbutan-2-yl)-2-propan-2-ylpyrimidin-4-amine
CID 80973311

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine (CID 80973856) is 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine is Cc1c(Cl)nc(C(C)C)nc1Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine?
The InChIKey is OZMRTFXQRVHCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl4N3/c1-6(2)13-20-12(18)7(3)14(21-13)19-11-5-9(16)8(15)4-10(11)17/h4-6H,1-3H3,(H,19,20,21).
What are the key properties of 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine?
6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine has a molecular weight of 365.09 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methyl-2-propan-2-yl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 80973856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).