4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine

C21H25N3O — CID 166164693

IUPAC4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
SMILESCC1=CC(C2=Cc3nc(C)nc(N4CCOCC4)c3C2)=CC=CC1C
InChIInChI=1S/C21H25N3O/c1-14-5-4-6-17(11-15(14)2)18-12-19-20(13-18)22-16(3)23-21(19)24-7-9-25-10-8-24/h4-6,11,13-14H,7-10,12H2,1-3H3
InChIKeyWHISYMBDZKZLSE-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.64
Rot. Bonds2

About 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine

4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine (PubChem CID 166164693) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
PubChem CID166164693
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
SMILESCC1=CC(C2=Cc3nc(C)nc(N4CCOCC4)c3C2)=CC=CC1C
InChIInChI=1S/C21H25N3O/c1-14-5-4-6-17(11-15(14)2)18-12-19-20(13-18)22-16(3)23-21(19)24-7-9-25-10-8-24/h4-6,11,13-14H,7-10,12H2,1-3H3
InChIKeyWHISYMBDZKZLSE-UHFFFAOYSA-N
XLogP3.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,6-Diphenyl-pyrimidin-4-yl)-morpholine
CID 656281
N-benzyl-4-methyl-6-morpholin-4-ylpyrimidin-2-amine
CID 721057
7-(cyclopropylmethyl)-4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56888215
4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(ethoxymethyl)-7-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56910052
N-allyl-N,2-dimethyl-7-(morpholin-4-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56903394
4-{2-Methyl-5H,6H,7H-cyclopenta[D]pyrimidin-4-YL}morpholine
CID 71836316
4-[6-(2-Fluorophenyl)-2-methylpyrimidin-4-yl]morpholine
CID 3590377
4-[6-(4-Fluorophenyl)-2-methylpyrimidin-4-yl]morpholine
CID 4153242
4-{2-Methyl-6-[1-(4-methyl-3-penten-1-yl)-4-piperidinyl]-4-pyrimidinyl}morpholine
CID 56904542
4-[2-(3,5-Difluorophenyl)-6-ethyl-5-methylpyrimidin-4-yl]morpholine
CID 71004473
N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine
CID 123358382
2-butyl-7-[6-(4-fluoropiperidin-1-yl)hexyl]-5H-cyclopenta[d]pyrimidin-4-amine
CID 146877597

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine (CID 166164693) is 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine is CC1=CC(C2=Cc3nc(C)nc(N4CCOCC4)c3C2)=CC=CC1C.
What is the InChIKey of 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine?
The InChIKey is WHISYMBDZKZLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-14-5-4-6-17(11-15(14)2)18-12-19-20(13-18)22-16(3)23-21(19)24-7-9-25-10-8-24/h4-6,11,13-14H,7-10,12H2,1-3H3.
What are the key properties of 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine?
4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine has a molecular weight of 335.45 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(5,6-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methyl-5H-cyclopenta[d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 166164693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).