4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine

C16H11ClF6N2 — CID 91373187

IUPAC4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine
SMILESC=CCc1c(Cl)nc(C)nc1-c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C16H11ClF6N2/c1-3-5-9-13(24-8(2)25-14(9)17)12-10(15(18,19)20)6-4-7-11(12)16(21,22)23/h3-4,6-7H,1,5H2,2H3
InChIKeyRRDHPSURYXBMNP-UHFFFAOYSA-N
MW380.72 g/mol
LogP5.87
Rot. Bonds3

About 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine

4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine (PubChem CID 91373187) has the molecular formula C16H11ClF6N2 and a molecular weight of 380.72 g/mol. Its IUPAC name is 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine.

Molecular Properties

Compound Name4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine
PubChem CID91373187
Molecular FormulaC16H11ClF6N2
Molecular Weight380.72 g/mol
Exact Mass380.05
IUPAC Name4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine
SMILESC=CCc1c(Cl)nc(C)nc1-c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C16H11ClF6N2/c1-3-5-9-13(24-8(2)25-14(9)17)12-10(15(18,19)20)6-4-7-11(12)16(21,22)23/h3-4,6-7H,1,5H2,2H3
InChIKeyRRDHPSURYXBMNP-UHFFFAOYSA-N
XLogP5.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.72
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyrimethamine
CID 4993
5-(4-Chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 134531
4-Chloro-6-methyl-2-phenylpyrimidine
CID 598255
4-Chloro-2,6-diphenylpyrimidine
CID 582041
5-(3-Chlorophenyl)-6-ethylpyrimidine-2,4-diamine
CID 10060600
5-(3-Chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 13926968
5-(4-Chlorophenyl)-6-(2-methylpropyl)pyrimidine-2,4-diamine
CID 23423608
4-Chloro-5-[(4-chlorophenyl)methyl]-6-methyl-2-pyrimidinamine
CID 3154202
5-((4-Chlorophenyl)methyl)-6-methylpyrimidine-2,4(1H,3H)-diimine
CID 134621
4-Chloro-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 614101
4,5-Dichloro-6-methyl-2-phenylpyrimidine
CID 3309923
4-(3,4-Dimethylphenyl)-6-propylpyrimidine-2-carbonitrile
CID 46881453

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine?
The IUPAC name of 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine (CID 91373187) is 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine.
What is the SMILES notation for 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine?
The canonical SMILES for 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine is C=CCc1c(Cl)nc(C)nc1-c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine?
The InChIKey is RRDHPSURYXBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF6N2/c1-3-5-9-13(24-8(2)25-14(9)17)12-10(15(18,19)20)6-4-7-11(12)16(21,22)23/h3-4,6-7H,1,5H2,2H3.
What are the key properties of 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine?
4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine has a molecular weight of 380.72 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(trifluoromethyl)phenyl]-6-chloro-2-methyl-5-prop-2-enylpyrimidine is sourced from PubChem (CID 91373187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).