4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane

C22H32ClN3O — CID 166164448

IUPAC4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane
SMILESCC.CC/C=C(C)/C=C(\CC)C1=Cc2nc(Cl)nc(N3CCOCC3)c2C1
InChIInChI=1S/C20H26ClN3O.C2H6/c1-4-6-14(3)11-15(5-2)16-12-17-18(13-16)22-20(21)23-19(17)24-7-9-25-10-8-24;1-2/h6,11,13H,4-5,7-10,12H2,1-3H3;1-2H3/b14-6+,15-11+;
InChIKeyPGXZGAQGVDVNSF-FTCVDCLJSA-N
MW389.97 g/mol
LogP5.62
Rot. Bonds5

About 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane

4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane (PubChem CID 166164448) has the molecular formula C22H32ClN3O and a molecular weight of 389.97 g/mol. Its IUPAC name is 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane.

Molecular Properties

Compound Name4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane
PubChem CID166164448
Molecular FormulaC22H32ClN3O
Molecular Weight389.97 g/mol
Exact Mass389.22
IUPAC Name4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane
SMILESCC.CC/C=C(C)/C=C(\CC)C1=Cc2nc(Cl)nc(N3CCOCC3)c2C1
InChIInChI=1S/C20H26ClN3O.C2H6/c1-4-6-14(3)11-15(5-2)16-12-17-18(13-16)22-20(21)23-19(17)24-7-9-25-10-8-24;1-2/h6,11,13H,4-5,7-10,12H2,1-3H3;1-2H3/b14-6+,15-11+;
InChIKeyPGXZGAQGVDVNSF-FTCVDCLJSA-N
XLogP5.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S)-4-[4-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-3-methylmorpholine
CID 68267251
2-butyl-7-[6-(4-fluoropiperidin-1-yl)hexyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 146877597
2-butyl-7-[5-(4-fluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 158560900
7-[5-(4-fluoropiperidin-1-yl)pentyl]-2-(2-methoxyethyl)-5H-cyclopenta[d]pyrimidin-4-amine
CID 158964925
2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 159133572
6-Methyl-2-morpholin-4-yl-5-octylpyrimidin-4-amine
CID 14011024
7-[5-[(3S)-3-fluoropyrrolidin-1-yl]pentyl]-2-(2-methoxyethyl)-5H-cyclopenta[d]pyrimidin-4-amine
CID 160452992
7-[5-[(3R)-3-fluoropyrrolidin-1-yl]pentyl]-2-(2-methoxyethyl)-5H-cyclopenta[d]pyrimidin-4-amine
CID 160452994
4-(2-Chloro-6-phenylpyrimidin-4-yl)morpholine
CID 12161266
2-Chloro-4-morpholin-4-yl-6,7-dihydro-5H-cyclopentapyrimidine
CID 12602866
6-Methyl-2-morpholin-4-yl-5-nonylpyrimidin-4-amine
CID 14011032
5-(2-Ethylhexyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 17769917

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane?
The IUPAC name of 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane (CID 166164448) is 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane.
What is the SMILES notation for 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane?
The canonical SMILES for 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane is CC.CC/C=C(C)/C=C(\CC)C1=Cc2nc(Cl)nc(N3CCOCC3)c2C1.
What is the InChIKey of 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane?
The InChIKey is PGXZGAQGVDVNSF-FTCVDCLJSA-N. The full InChI is InChI=1S/C20H26ClN3O.C2H6/c1-4-6-14(3)11-15(5-2)16-12-17-18(13-16)22-20(21)23-19(17)24-7-9-25-10-8-24;1-2/h6,11,13H,4-5,7-10,12H2,1-3H3;1-2H3/b14-6+,15-11+;.
What are the key properties of 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane?
4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane has a molecular weight of 389.97 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-[(3E,5E)-5-methylocta-3,5-dien-3-yl]-5H-cyclopenta[d]pyrimidin-4-yl]morpholine;ethane is sourced from PubChem (CID 166164448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).