3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one

C19H22N6OS — CID 11257553

IUPAC3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one
SMILESCc1c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)sc(=O)n1C
InChIInChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3-8,20H,9-12H2,1-2H3,(H,21,22,23)
InChIKeyCGGMDMYBCWDOLZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.37
Rot. Bonds4

About 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one

3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one (PubChem CID 11257553) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one
PubChem CID11257553
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one
SMILESCc1c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)sc(=O)n1C
InChIInChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3-8,20H,9-12H2,1-2H3,(H,21,22,23)
InChIKeyCGGMDMYBCWDOLZ-UHFFFAOYSA-N
XLogP2.37
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one?
The IUPAC name of 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one (CID 11257553) is 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one.
What is the SMILES notation for 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one?
The canonical SMILES for 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one is Cc1c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)sc(=O)n1C.
What is the InChIKey of 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one?
The InChIKey is CGGMDMYBCWDOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3-8,20H,9-12H2,1-2H3,(H,21,22,23).
What are the key properties of 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one?
3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one has a molecular weight of 382.49 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-1,3-thiazol-2-one is sourced from PubChem (CID 11257553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).