6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine

C11H16ClF2N3O — CID 114128777

IUPAC6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1NCCOCC(F)F
InChIInChI=1S/C11H16ClF2N3O/c1-2-3-8-10(12)16-7-17-11(8)15-4-5-18-6-9(13)14/h7,9H,2-6H2,1H3,(H,15,16,17)
InChIKeyGQGXBCDGNWNNJE-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.78
Rot. Bonds8

About 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine

6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine (PubChem CID 114128777) has the molecular formula C11H16ClF2N3O and a molecular weight of 279.72 g/mol. Its IUPAC name is 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine
PubChem CID114128777
Molecular FormulaC11H16ClF2N3O
Molecular Weight279.72 g/mol
Exact Mass279.09
IUPAC Name6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1NCCOCC(F)F
InChIInChI=1S/C11H16ClF2N3O/c1-2-3-8-10(12)16-7-17-11(8)15-4-5-18-6-9(13)14/h7,9H,2-6H2,1H3,(H,15,16,17)
InChIKeyGQGXBCDGNWNNJE-UHFFFAOYSA-N
XLogP2.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 55229131
CID 55229131
CID 63727894
CID 63727894
CID 63728666
CID 63728666
CID 63729558
CID 63729558
CID 63729616
CID 63729616
CID 63730171
CID 63730171
CID 63730358
CID 63730358
CID 63833544
CID 63833544
CID 63833719
CID 63833719
CID 63834076
CID 63834076
CID 63834432
CID 63834432
CID 65532939
CID 65532939

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine (CID 114128777) is 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine is CCCc1c(Cl)ncnc1NCCOCC(F)F.
What is the InChIKey of 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine?
The InChIKey is GQGXBCDGNWNNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF2N3O/c1-2-3-8-10(12)16-7-17-11(8)15-4-5-18-6-9(13)14/h7,9H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine?
6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine has a molecular weight of 279.72 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine is sourced from PubChem (CID 114128777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).