4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C20H15N5O2S — CID 123343866

IUPAC4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=NC(=O)NC(c2ccc(=O)[nH]c2)C1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C20H15N5O2S/c1-11-17(18(25-20(27)23-11)14-6-7-16(26)22-9-14)19-24-15(10-28-19)13-4-2-12(8-21)3-5-13/h2-7,9-10,17-18H,1H3,(H,22,26)(H,25,27)
InChIKeyRPDCQOOYQAXDBR-UHFFFAOYSA-N
MW389.44 g/mol
LogP3.38
Rot. Bonds3

About 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 123343866) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID123343866
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=NC(=O)NC(c2ccc(=O)[nH]c2)C1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C20H15N5O2S/c1-11-17(18(25-20(27)23-11)14-6-7-16(26)22-9-14)19-24-15(10-28-19)13-4-2-12(8-21)3-5-13/h2-7,9-10,17-18H,1H3,(H,22,26)(H,25,27)
InChIKeyRPDCQOOYQAXDBR-UHFFFAOYSA-N
XLogP3.38
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 123343866) is 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=NC(=O)NC(c2ccc(=O)[nH]c2)C1c1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RPDCQOOYQAXDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S/c1-11-17(18(25-20(27)23-11)14-6-7-16(26)22-9-14)19-24-15(10-28-19)13-4-2-12(8-21)3-5-13/h2-7,9-10,17-18H,1H3,(H,22,26)(H,25,27).
What are the key properties of 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 389.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-methyl-2-oxo-6-(6-oxo-1H-pyridin-3-yl)-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 123343866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).