N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine

C17H21F2N3O — CID 70990558

IUPACN-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine
SMILESFC1=CC=C(COc2ncc(F)c(NC3CCCCC3)n2)CC1
InChIInChI=1S/C17H21F2N3O/c18-13-8-6-12(7-9-13)11-23-17-20-10-15(19)16(22-17)21-14-4-2-1-3-5-14/h6,8,10,14H,1-5,7,9,11H2,(H,20,21,22)
InChIKeyPIYGZKFYQKAYPJ-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.31
Rot. Bonds5

About N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine

N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine (PubChem CID 70990558) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine
PubChem CID70990558
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC NameN-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine
SMILESFC1=CC=C(COc2ncc(F)c(NC3CCCCC3)n2)CC1
InChIInChI=1S/C17H21F2N3O/c18-13-8-6-12(7-9-13)11-23-17-20-10-15(19)16(22-17)21-14-4-2-1-3-5-14/h6,8,10,14H,1-5,7,9,11H2,(H,20,21,22)
InChIKeyPIYGZKFYQKAYPJ-UHFFFAOYSA-N
XLogP4.31
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine?
The IUPAC name of N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine (CID 70990558) is N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine.
What is the SMILES notation for N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine?
The canonical SMILES for N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine is FC1=CC=C(COc2ncc(F)c(NC3CCCCC3)n2)CC1.
What is the InChIKey of N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine?
The InChIKey is PIYGZKFYQKAYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O/c18-13-8-6-12(7-9-13)11-23-17-20-10-15(19)16(22-17)21-14-4-2-1-3-5-14/h6,8,10,14H,1-5,7,9,11H2,(H,20,21,22).
What are the key properties of N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine?
N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine has a molecular weight of 321.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-fluoro-2-[(4-fluorocyclohexa-1,3-dien-1-yl)methoxy]pyrimidin-4-amine is sourced from PubChem (CID 70990558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).