2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine

C22H30ClF2N3 — CID 155687725

IUPAC2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine
SMILESCCc1c(CCCCC(C)C)nc(Cl)nc1NCc1cccc(C(C)(F)F)c1
InChIInChI=1S/C22H30ClF2N3/c1-5-18-19(12-7-6-9-15(2)3)27-21(23)28-20(18)26-14-16-10-8-11-17(13-16)22(4,24)25/h8,10-11,13,15H,5-7,9,12,14H2,1-4H3,(H,26,27,28)
InChIKeySCDXTGPYNZYYJI-UHFFFAOYSA-N
MW409.95 g/mol
LogP6.78
Rot. Bonds10

About 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine

2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine (PubChem CID 155687725) has the molecular formula C22H30ClF2N3 and a molecular weight of 409.95 g/mol. Its IUPAC name is 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine
PubChem CID155687725
Molecular FormulaC22H30ClF2N3
Molecular Weight409.95 g/mol
Exact Mass409.21
IUPAC Name2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine
SMILESCCc1c(CCCCC(C)C)nc(Cl)nc1NCc1cccc(C(C)(F)F)c1
InChIInChI=1S/C22H30ClF2N3/c1-5-18-19(12-7-6-9-15(2)3)27-21(23)28-20(18)26-14-16-10-8-11-17(13-16)22(4,24)25/h8,10-11,13,15H,5-7,9,12,14H2,1-4H3,(H,26,27,28)
InChIKeySCDXTGPYNZYYJI-UHFFFAOYSA-N
XLogP6.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.95
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine (CID 155687725) is 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine is CCc1c(CCCCC(C)C)nc(Cl)nc1NCc1cccc(C(C)(F)F)c1.
What is the InChIKey of 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine?
The InChIKey is SCDXTGPYNZYYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClF2N3/c1-5-18-19(12-7-6-9-15(2)3)27-21(23)28-20(18)26-14-16-10-8-11-17(13-16)22(4,24)25/h8,10-11,13,15H,5-7,9,12,14H2,1-4H3,(H,26,27,28).
What are the key properties of 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine?
2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine has a molecular weight of 409.95 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(1,1-difluoroethyl)phenyl]methyl]-5-ethyl-6-(5-methylhexyl)pyrimidin-4-amine is sourced from PubChem (CID 155687725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).