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

C25H35N7O2S — CID 58606727

IUPAC2-[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
SMILESCCO[C@H]1CN(c2nccs2)CC1Nc1c(CC)nc(-c2cnc(N(C)C)cc2C)n(CC)c1=O
InChIInChI=1S/C25H35N7O2S/c1-7-18-22(28-19-14-31(15-20(19)34-9-3)25-26-10-11-35-25)24(33)32(8-2)23(29-18)17-13-27-21(30(5)6)12-16(17)4/h10-13,19-20,28H,7-9,14-15H2,1-6H3/t19?,20-/m0/s1
InChIKeyVULGFFHTTWUNGK-ANYOKISRSA-N
MW497.67 g/mol
LogP3.42
Rot. Bonds9

About 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

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 (PubChem CID 58606727) has the molecular formula C25H35N7O2S and a molecular weight of 497.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58606727
Molecular FormulaC25H35N7O2S
Molecular Weight497.67 g/mol
Exact Mass497.26
IUPAC Name2-[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
SMILESCCO[C@H]1CN(c2nccs2)CC1Nc1c(CC)nc(-c2cnc(N(C)C)cc2C)n(CC)c1=O
InChIInChI=1S/C25H35N7O2S/c1-7-18-22(28-19-14-31(15-20(19)34-9-3)25-26-10-11-35-25)24(33)32(8-2)23(29-18)17-13-27-21(30(5)6)12-16(17)4/h10-13,19-20,28H,7-9,14-15H2,1-6H3/t19?,20-/m0/s1
InChIKeyVULGFFHTTWUNGK-ANYOKISRSA-N
XLogP3.42
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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-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-(2,4-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-methoxyphenyl)-5-[[(4S)-4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-6-ethyl-3-methylpyrimidin-4-one
CID 58606646
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
methyl (3R,4S)-3-[[1,4-diethyl-2-(4-methoxy-2-methylphenyl)-6-oxopyrimidin-5-yl]amino]-4-ethoxypyrrolidine-1-carboxylate
CID 91474549
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
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
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
2-[4-(dimethylamino)-2-methylphenyl]-5-[(2-ethoxy-2,3-dihydro-1H-inden-1-yl)amino]-3,6-diethylpyrimidin-4-one
CID 21018468
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCO[C@H]1CN(c2nccs2)CC1Nc1c(CC)nc(-c2cnc(N(C)C)cc2C)n(CC)c1=O.
What is the InChIKey of 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?
The InChIKey is VULGFFHTTWUNGK-ANYOKISRSA-N. The full InChI is InChI=1S/C25H35N7O2S/c1-7-18-22(28-19-14-31(15-20(19)34-9-3)25-26-10-11-35-25)24(33)32(8-2)23(29-18)17-13-27-21(30(5)6)12-16(17)4/h10-13,19-20,28H,7-9,14-15H2,1-6H3/t19?,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.67 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58606727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).