2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one

C26H36N6O2S — CID 21018475

IUPAC2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCOC1CN(c2nccs2)CC1Nc1c(CC)nc(-c2ccc(N(C)C)cc2C)n(CC)c1=O
InChIInChI=1S/C26H36N6O2S/c1-7-20-23(28-21-15-31(16-22(21)34-9-3)26-27-12-13-35-26)25(33)32(8-2)24(29-20)19-11-10-18(30(5)6)14-17(19)4/h10-14,21-22,28H,7-9,15-16H2,1-6H3
InChIKeyKXVDXIFNXUQOIH-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.03
Rot. Bonds9

About 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one

2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one (PubChem CID 21018475) has the molecular formula C26H36N6O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
PubChem CID21018475
Molecular FormulaC26H36N6O2S
Molecular Weight496.68 g/mol
Exact Mass496.26
IUPAC Name2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
SMILESCCOC1CN(c2nccs2)CC1Nc1c(CC)nc(-c2ccc(N(C)C)cc2C)n(CC)c1=O
InChIInChI=1S/C26H36N6O2S/c1-7-20-23(28-21-15-31(16-22(21)34-9-3)26-27-12-13-35-26)25(33)32(8-2)24(29-20)19-11-10-18(30(5)6)14-17(19)4/h10-14,21-22,28H,7-9,15-16H2,1-6H3
InChIKeyKXVDXIFNXUQOIH-UHFFFAOYSA-N
XLogP4.03
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
CID 58606727
2-(2,4-dichlorophenyl)-5-[[(3R,4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one
CID 70030326
2-(2,4-dichlorophenyl)-5-[[(3R,4R)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
CID 70033278
2-[2-chloro-4-(trifluoromethyl)phenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[4-(dimethylamino)-2-methylphenyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;2-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-6-methylpyrimidin-4-one;5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3-ethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-6-methylpyrimidin-4-one
CID 158884020
2-(2-chloro-4-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
CID 58606646
2-[4-(dimethylamino)-2-methylphenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3,6-diethylpyrimidin-4-one
CID 21018468
5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-2-(6-methoxy-2-methyl-3-pyridinyl)-3,6-dimethylpyrimidin-4-one
CID 21018519
3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one
CID 142277580
5-[6-(dimethylamino)-4-methyl-3-pyridinyl]-N-(4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl)-3,6-diethylpyrazin-2-amine
CID 72831171
5-[6-(dimethylamino)-4-methyl-3-pyridinyl]-N-[(3R,4S)-4-ethoxy-1-pyridin-2-ylpyrrolidin-3-yl]-3,6-diethylpyrazin-2-amine
CID 11397375
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
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one (CID 21018475) is 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one is CCOC1CN(c2nccs2)CC1Nc1c(CC)nc(-c2ccc(N(C)C)cc2C)n(CC)c1=O.
What is the InChIKey of 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
The InChIKey is KXVDXIFNXUQOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2S/c1-7-20-23(28-21-15-31(16-22(21)34-9-3)26-27-12-13-35-26)25(33)32(8-2)24(29-20)19-11-10-18(30(5)6)14-17(19)4/h10-14,21-22,28H,7-9,15-16H2,1-6H3.
What are the key properties of 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one?
2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one has a molecular weight of 496.68 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-methylphenyl]-5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-3,6-diethylpyrimidin-4-one is sourced from PubChem (CID 21018475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).