3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one

C22H28N6O2S — CID 142277580

IUPAC3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one
SMILESCCc1nc(-c2ccc(OC)nc2C)n(CC)c(=O)c1NC1CCN(c2nccs2)C1
InChIInChI=1S/C22H28N6O2S/c1-5-17-19(25-15-9-11-27(13-15)22-23-10-12-31-22)21(29)28(6-2)20(26-17)16-7-8-18(30-4)24-14(16)3/h7-8,10,12,15,25H,5-6,9,11,13H2,1-4H3
InChIKeyMJFLDAVESIHAPF-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.35
Rot. Bonds7

About 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one

3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one (PubChem CID 142277580) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one
PubChem CID142277580
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one
SMILESCCc1nc(-c2ccc(OC)nc2C)n(CC)c(=O)c1NC1CCN(c2nccs2)C1
InChIInChI=1S/C22H28N6O2S/c1-5-17-19(25-15-9-11-27(13-15)22-23-10-12-31-22)21(29)28(6-2)20(26-17)16-7-8-18(30-4)24-14(16)3/h7-8,10,12,15,25H,5-6,9,11,13H2,1-4H3
InChIKeyMJFLDAVESIHAPF-UHFFFAOYSA-N
XLogP3.35
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one?
The IUPAC name of 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) is 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one.
What is the SMILES notation for 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one?
The canonical SMILES for 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one is CCc1nc(-c2ccc(OC)nc2C)n(CC)c(=O)c1NC1CCN(c2nccs2)C1.
What is the InChIKey of 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one?
The InChIKey is MJFLDAVESIHAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-5-17-19(25-15-9-11-27(13-15)22-23-10-12-31-22)21(29)28(6-2)20(26-17)16-7-8-18(30-4)24-14(16)3/h7-8,10,12,15,25H,5-6,9,11,13H2,1-4H3.
What are the key properties of 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one?
3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one has a molecular weight of 440.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-2-(6-methoxy-2-methyl-3-pyridinyl)-5-[[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]amino]pyrimidin-4-one is sourced from PubChem (CID 142277580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).