6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine

C15H12Cl2F3N3 — CID 87843307

IUPAC6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine
SMILESC=CCc1c(Cl)nc(C)nc1Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H12Cl2F3N3/c1-3-4-10-13(17)21-8(2)22-14(10)23-12-6-5-9(7-11(12)16)15(18,19)20/h3,5-7H,1,4H2,2H3,(H,21,22,23)
InChIKeyRHSGXMQWCXNAOZ-UHFFFAOYSA-N
MW362.18 g/mol
LogP5.58
Rot. Bonds4

About 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine

6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine (PubChem CID 87843307) has the molecular formula C15H12Cl2F3N3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine
PubChem CID87843307
Molecular FormulaC15H12Cl2F3N3
Molecular Weight362.18 g/mol
Exact Mass361.04
IUPAC Name6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine
SMILESC=CCc1c(Cl)nc(C)nc1Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H12Cl2F3N3/c1-3-4-10-13(17)21-8(2)22-14(10)23-12-6-5-9(7-11(12)16)15(18,19)20/h3,5-7H,1,4H2,2H3,(H,21,22,23)
InChIKeyRHSGXMQWCXNAOZ-UHFFFAOYSA-N
XLogP5.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.18
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrimidin-4-amine
CID 63729895
3,6-dichloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-amine
CID 81037637
N-benzyl-6-chloro-2-methyl-5-prop-2-enylpyrimidin-4-amine
CID 854382
2,5-dichloro-N-[2-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632211
2-chloro-N-ethenyl-4-(trifluoromethyl)aniline
CID 172629453
2-[2-chloro-4-(trifluoromethyl)anilino]-6-methylpyridine-4-carbonitrile
CID 114766291
4-chloro-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-5-carbaldehyde
CID 80725954
4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylpyrimidine-2,4-diamine
CID 80834320
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-fluoropyridin-2-amine
CID 79727796
5-N-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66010914
N-(4-bromo-2-chlorophenyl)-6-chloro-2,5-dimethylpyrimidin-4-amine
CID 63729411
2-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrazine-2,6-diamine
CID 80833737

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine (CID 87843307) is 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine is C=CCc1c(Cl)nc(C)nc1Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine?
The InChIKey is RHSGXMQWCXNAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N3/c1-3-4-10-13(17)21-8(2)22-14(10)23-12-6-5-9(7-11(12)16)15(18,19)20/h3,5-7H,1,4H2,2H3,(H,21,22,23).
What are the key properties of 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine?
6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine has a molecular weight of 362.18 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5-prop-2-enylpyrimidin-4-amine is sourced from PubChem (CID 87843307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).