3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide

C21H24N6O4 — CID 167797810

About 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide

3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide (PubChem CID 167797810) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide
• PubChem CID: 167797810
• Molecular Formula: C21H24N6O4
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.19
• IUPAC Name: 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide
• SMILES: Cc1nc(C)c(CCC(=O)NCc2ccccc2-n2cc(C3(O)COC3)nn2)c(=O)[nH]1
• InChI: InChI=1S/C21H24N6O4/c1-13-16(20(29)24-14(2)23-13)7-8-19(28)22-9-15-5-3-4-6-17(15)27-10-18(25-26-27)21(30)11-31-12-21/h3-6,10,30H,7-9,11-12H2,1-2H3,(H,22,28)(H,23,24,29)
• InChIKey: SEUCAJFXEMOPQX-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 135.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide?

The IUPAC name of 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide (CID 167797810) is 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide.

What is the SMILES notation for 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide?

The canonical SMILES for 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide is Cc1nc(C)c(CCC(=O)NCc2ccccc2-n2cc(C3(O)COC3)nn2)c(=O)[nH]1.

What is the InChIKey of 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide?

The InChIKey is SEUCAJFXEMOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-13-16(20(29)24-14(2)23-13)7-8-19(28)22-9-15-5-3-4-6-17(15)27-10-18(25-26-27)21(30)11-31-12-21/h3-6,10,30H,7-9,11-12H2,1-2H3,(H,22,28)(H,23,24,29).

What are the key properties of 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide?

3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 424.46 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[[2-[4-(3-hydroxyoxetan-3-yl)triazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 167797810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).