(5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C21H24N6O5 — CID 136875581

About (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

(5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 136875581) has the molecular formula C21H24N6O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 136875581
• Molecular Formula: C21H24N6O5
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.18
• IUPAC Name: (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[nH]c(=O)c21
• InChI: InChI=1S/C21H24N6O5/c1-11-4-3-7-26(10-11)21-24-18-17(20(30)25-21)14(9-16(28)23-18)19(29)22-15-6-5-13(27(31)32)8-12(15)2/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,29)(H2,23,24,25,28,30)/t11-,14-/m0/s1
• InChIKey: ATGVEJUTAHBFJN-FZMZJTMJSA-N
• XLogP: 2.29
• TPSA: 150.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 136875581) is (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[nH]c(=O)c21.

What is the InChIKey of (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is ATGVEJUTAHBFJN-FZMZJTMJSA-N. The full InChI is InChI=1S/C21H24N6O5/c1-11-4-3-7-26(10-11)21-24-18-17(20(30)25-21)14(9-16(28)23-18)19(29)22-15-6-5-13(27(31)32)8-12(15)2/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,22,29)(H2,23,24,25,28,30)/t11-,14-/m0/s1.

What are the key properties of (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?

(5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(2-methyl-4-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-yl]-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 136875581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).