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

C22H28N6O3S — CID 21018519

IUPAC5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-2-(6-methoxy-2-methyl-3-pyridinyl)-3,6-dimethylpyrimidin-4-one
SMILESCCOC1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(OC)nc2C)n(C)c1=O
InChIInChI=1S/C22H28N6O3S/c1-6-31-17-12-28(22-23-9-10-32-22)11-16(17)26-19-14(3)25-20(27(4)21(19)29)15-7-8-18(30-5)24-13(15)2/h7-10,16-17,26H,6,11-12H2,1-5H3
InChIKeyADOBWMHCDXEXFO-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.63
Rot. Bonds7

About 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

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 (PubChem CID 21018519) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-2-(6-methoxy-2-methyl-3-pyridinyl)-3,6-dimethylpyrimidin-4-one
PubChem CID21018519
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name5-[[4-ethoxy-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]-2-(6-methoxy-2-methyl-3-pyridinyl)-3,6-dimethylpyrimidin-4-one
SMILESCCOC1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(OC)nc2C)n(C)c1=O
InChIInChI=1S/C22H28N6O3S/c1-6-31-17-12-28(22-23-9-10-32-22)11-16(17)26-19-14(3)25-20(27(4)21(19)29)15-7-8-18(30-5)24-13(15)2/h7-10,16-17,26H,6,11-12H2,1-5H3
InChIKeyADOBWMHCDXEXFO-UHFFFAOYSA-N
XLogP2.63
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC1CN(c2nccs2)CC1Nc1c(C)nc(-c2ccc(OC)nc2C)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is ADOBWMHCDXEXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-6-31-17-12-28(22-23-9-10-32-22)11-16(17)26-19-14(3)25-20(27(4)21(19)29)15-7-8-18(30-5)24-13(15)2/h7-10,16-17,26H,6,11-12H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 456.57 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21018519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).