2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one

C26H31ClN4O2 — CID 22228354

IUPAC2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one
SMILESCCOC1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(CC)c1=O
InChIInChI=1S/C26H31ClN4O2/c1-6-31-25(20-13-12-18(30(4)5)15-21(20)27)28-16(3)23(26(31)32)29-24-19-11-9-8-10-17(19)14-22(24)33-7-2/h8-13,15,22,24,29H,6-7,14H2,1-5H3
InChIKeyXIAAJJLRLOQFOL-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.07
Rot. Bonds7

About 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one

2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one (PubChem CID 22228354) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one
PubChem CID22228354
Molecular FormulaC26H31ClN4O2
Molecular Weight467.01 g/mol
Exact Mass466.21
IUPAC Name2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one
SMILESCCOC1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(CC)c1=O
InChIInChI=1S/C26H31ClN4O2/c1-6-31-25(20-13-12-18(30(4)5)15-21(20)27)28-16(3)23(26(31)32)29-24-19-11-9-8-10-17(19)14-22(24)33-7-2/h8-13,15,22,24,29H,6-7,14H2,1-5H3
InChIKeyXIAAJJLRLOQFOL-UHFFFAOYSA-N
XLogP5.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-chloro-4-(dimethylamino)phenyl]-6-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-ethyl-5-methylpyrazin-2-one
CID 142964530
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]amino]-3-ethyl-6-methylpyrimidin-4-one
CID 58606687
2-[4-(dimethylamino)-2-methylphenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3,6-diethylpyrimidin-4-one
CID 21018468
5-[2-chloro-4-(dimethylamino)phenyl]-N-[(1R,2S)-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3,6-diethylpyrazin-2-amine
CID 10238643
[(1R,2S)-1-[[5-[2-chloro-4-(dimethylamino)phenyl]-1,3-diethyl-6-oxopyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 11352419
5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3,6-dimethyl-2-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-one
CID 21018508
[(2S)-1-[[2-[4-(dimethylamino)-2-methylphenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 58606723
2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-6-ethyl-3-methylpyrimidin-4-one
CID 21018482
[1-[[1,4-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 21018411
[(1R,2S)-1-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
CID 10217157
methyl (3R,4S)-3-[[2-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 90916530
methyl 3-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1-ethyl-4-methyl-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 21018548

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one?
The IUPAC name of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one (CID 22228354) is 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one is CCOC1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(N(C)C)cc2Cl)n(CC)c1=O.
What is the InChIKey of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one?
The InChIKey is XIAAJJLRLOQFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-6-31-25(20-13-12-18(30(4)5)15-21(20)27)28-16(3)23(26(31)32)29-24-19-11-9-8-10-17(19)14-22(24)33-7-2/h8-13,15,22,24,29H,6-7,14H2,1-5H3.
What are the key properties of 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one?
2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one has a molecular weight of 467.01 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(dimethylamino)phenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3-ethyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 22228354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).