N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine

C14H21F2N3O — CID 156872231

IUPACN-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine
SMILESCCN(CC1CCC(C)(C)OC1)c1ncnc(F)c1F
InChIInChI=1S/C14H21F2N3O/c1-4-19(13-11(15)12(16)17-9-18-13)7-10-5-6-14(2,3)20-8-10/h9-10H,4-8H2,1-3H3
InChIKeyBPQBZJILTPMMEO-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.79
Rot. Bonds4

About N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine

N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine (PubChem CID 156872231) has the molecular formula C14H21F2N3O and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine
PubChem CID156872231
Molecular FormulaC14H21F2N3O
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC NameN-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine
SMILESCCN(CC1CCC(C)(C)OC1)c1ncnc(F)c1F
InChIInChI=1S/C14H21F2N3O/c1-4-19(13-11(15)12(16)17-9-18-13)7-10-5-6-14(2,3)20-8-10/h9-10H,4-8H2,1-3H3
InChIKeyBPQBZJILTPMMEO-UHFFFAOYSA-N
XLogP2.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine?
The IUPAC name of N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine (CID 156872231) is N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine.
What is the SMILES notation for N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine?
The canonical SMILES for N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine is CCN(CC1CCC(C)(C)OC1)c1ncnc(F)c1F.
What is the InChIKey of N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine?
The InChIKey is BPQBZJILTPMMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O/c1-4-19(13-11(15)12(16)17-9-18-13)7-10-5-6-14(2,3)20-8-10/h9-10H,4-8H2,1-3H3.
What are the key properties of N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine?
N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine has a molecular weight of 285.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,6-dimethyloxan-3-yl)methyl]-N-ethyl-5,6-difluoropyrimidin-4-amine is sourced from PubChem (CID 156872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).