2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one

C20H29N3O2 — CID 59036049

IUPAC2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one
SMILESCCCC(C)Nc1ccc(OCCn2c(CC)nc(C)cc2=O)cc1
InChIInChI=1S/C20H29N3O2/c1-5-7-15(3)21-17-8-10-18(11-9-17)25-13-12-23-19(6-2)22-16(4)14-20(23)24/h8-11,14-15,21H,5-7,12-13H2,1-4H3
InChIKeyGMGIZDFBSWTKBI-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.79
Rot. Bonds9

About 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one

2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one (PubChem CID 59036049) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one
PubChem CID59036049
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one
SMILESCCCC(C)Nc1ccc(OCCn2c(CC)nc(C)cc2=O)cc1
InChIInChI=1S/C20H29N3O2/c1-5-7-15(3)21-17-8-10-18(11-9-17)25-13-12-23-19(6-2)22-16(4)14-20(23)24/h8-11,14-15,21H,5-7,12-13H2,1-4H3
InChIKeyGMGIZDFBSWTKBI-UHFFFAOYSA-N
XLogP3.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10139661
ethyl (2S)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10161873
(5E)-5-[[4-[2-(2-ethyl-4-methyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18722821
4-(2-methoxyethoxy)-N-pentan-2-ylaniline
CID 43734198
4-(2-aminoethoxy)-N-pentan-2-ylaniline
CID 107886099
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]propanoate
CID 142176089
2-ethoxy-3-[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoic acid
CID 22137684
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
CID 18717793
5-[[4-[2-(4-methyl-6-oxo-2-propylpyrimidin-1-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15490949
N-hexan-2-yl-4-propoxyaniline
CID 21311820
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one?
The IUPAC name of 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one (CID 59036049) is 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one?
The canonical SMILES for 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one is CCCC(C)Nc1ccc(OCCn2c(CC)nc(C)cc2=O)cc1.
What is the InChIKey of 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one?
The InChIKey is GMGIZDFBSWTKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-5-7-15(3)21-17-8-10-18(11-9-17)25-13-12-23-19(6-2)22-16(4)14-20(23)24/h8-11,14-15,21H,5-7,12-13H2,1-4H3.
What are the key properties of 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one?
2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one has a molecular weight of 343.47 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one is sourced from PubChem (CID 59036049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).