2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide

C18H23N5O2S — CID 24918995

About 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide

2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide (PubChem CID 24918995) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide
• PubChem CID: 24918995
• Molecular Formula: C18H23N5O2S
• Molecular Weight: 373.48 g/mol
• Exact Mass: 373.16
• IUPAC Name: 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide
• SMILES: CC(C)(C)C(=O)Nc1ncccc1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1
• InChI: InChI=1S/C18H23N5O2S/c1-18(2,3)16(25)21-14-11(5-4-7-19-14)9-23-8-6-13-12(10-23)15(24)22-17(26)20-13/h4-5,7H,6,8-10H2,1-3H3,(H,19,21,25)(H2,20,22,24,26)
• InChIKey: QKYPYLJMQCZNIG-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 93.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.48
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide (CID 24918995) is 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide.

What is the SMILES notation for 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide?

The canonical SMILES for 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide is CC(C)(C)C(=O)Nc1ncccc1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1.

What is the InChIKey of 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide?

The InChIKey is QKYPYLJMQCZNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-18(2,3)16(25)21-14-11(5-4-7-19-14)9-23-8-6-13-12(10-23)15(24)22-17(26)20-13/h4-5,7H,6,8-10H2,1-3H3,(H,19,21,25)(H2,20,22,24,26).

What are the key properties of 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide?

2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide has a molecular weight of 373.48 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[3-[(4-oxo-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]propanamide is sourced from PubChem (CID 24918995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).