5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine

C20H29N3O — CID 143499619

IUPAC5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine
SMILESCCC(C)C/C(=C\C(C)C)c1nccc(OC2=CC(N)=CCC2)n1
InChIInChI=1S/C20H29N3O/c1-5-15(4)12-16(11-14(2)3)20-22-10-9-19(23-20)24-18-8-6-7-17(21)13-18/h7,9-11,13-15H,5-6,8,12,21H2,1-4H3/b16-11+
InChIKeyYWGQRSGPIMLXCM-LFIBNONCSA-N
MW327.47 g/mol
LogP4.85
Rot. Bonds7

About 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine

5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine (PubChem CID 143499619) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine
PubChem CID143499619
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine
SMILESCCC(C)C/C(=C\C(C)C)c1nccc(OC2=CC(N)=CCC2)n1
InChIInChI=1S/C20H29N3O/c1-5-15(4)12-16(11-14(2)3)20-22-10-9-19(23-20)24-18-8-6-7-17(21)13-18/h7,9-11,13-15H,5-6,8,12,21H2,1-4H3/b16-11+
InChIKeyYWGQRSGPIMLXCM-LFIBNONCSA-N
XLogP4.85
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine (CID 143499619) is 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine is CCC(C)C/C(=C\C(C)C)c1nccc(OC2=CC(N)=CCC2)n1.
What is the InChIKey of 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine?
The InChIKey is YWGQRSGPIMLXCM-LFIBNONCSA-N. The full InChI is InChI=1S/C20H29N3O/c1-5-15(4)12-16(11-14(2)3)20-22-10-9-19(23-20)24-18-8-6-7-17(21)13-18/h7,9-11,13-15H,5-6,8,12,21H2,1-4H3/b16-11+.
What are the key properties of 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine?
5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-2,6-dimethyloct-3-en-4-yl]pyrimidin-4-yl]oxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 143499619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).