1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one

C19H24N6O3S — CID 122526547

IUPAC1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
InChIInChI=1S/C19H24N6O3S/c1-5-14(26)12-13-6-7-20-19(21-13)29-15-16(27-3)22-18(23-17(15)28-4)25-10-8-24(2)9-11-25/h5-7H,1,8-12H2,2-4H3
InChIKeyFJBBXASQIJDFGA-UHFFFAOYSA-N
MW416.51 g/mol
LogP1.48
Rot. Bonds8

About 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one

1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one (PubChem CID 122526547) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one
PubChem CID122526547
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1
InChIInChI=1S/C19H24N6O3S/c1-5-14(26)12-13-6-7-20-19(21-13)29-15-16(27-3)22-18(23-17(15)28-4)25-10-8-24(2)9-11-25/h5-7H,1,8-12H2,2-4H3
InChIKeyFJBBXASQIJDFGA-UHFFFAOYSA-N
XLogP1.48
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one?
The IUPAC name of 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one (CID 122526547) is 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one.
What is the SMILES notation for 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one?
The canonical SMILES for 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one is C=CC(=O)Cc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1.
What is the InChIKey of 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one?
The InChIKey is FJBBXASQIJDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-5-14(26)12-13-6-7-20-19(21-13)29-15-16(27-3)22-18(23-17(15)28-4)25-10-8-24(2)9-11-25/h5-7H,1,8-12H2,2-4H3.
What are the key properties of 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one?
1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one has a molecular weight of 416.51 g/mol, XLogP of 1.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-3-en-2-one is sourced from PubChem (CID 122526547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).