2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde

C14H16Cl2N4O6 — CID 118475376

About 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde

2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde (PubChem CID 118475376) has the molecular formula C14H16Cl2N4O6 and a molecular weight of 407.21 g/mol. Its IUPAC name is 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde.

Molecular Properties

• Compound Name: 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde
• PubChem CID: 118475376
• Molecular Formula: C14H16Cl2N4O6
• Molecular Weight: 407.21 g/mol
• Exact Mass: 406.04
• IUPAC Name: 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCC=O)C[C@H]2Nc1nc(Cl)nc(Cl)c1[N+](=O)[O-]
• InChI: InChI=1S/C14H16Cl2N4O6/c1-14(2)25-9-6(5-7(10(9)26-14)24-4-3-21)17-12-8(20(22)23)11(15)18-13(16)19-12/h3,6-7,9-10H,4-5H2,1-2H3,(H,17,18,19)/t6-,7+,9+,10-/m1/s1
• InChIKey: NFSJALYRHVPQED-GOZTYBTRSA-N
• XLogP: 1.98
• TPSA: 125.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.21
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde?

The IUPAC name of 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde (CID 118475376) is 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde.

What is the SMILES notation for 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde?

The canonical SMILES for 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde is CC1(C)O[C@@H]2[C@H](O1)[C@@H](OCC=O)C[C@H]2Nc1nc(Cl)nc(Cl)c1[N+](=O)[O-].

What is the InChIKey of 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde?

The InChIKey is NFSJALYRHVPQED-GOZTYBTRSA-N. The full InChI is InChI=1S/C14H16Cl2N4O6/c1-14(2)25-9-6(5-7(10(9)26-14)24-4-3-21)17-12-8(20(22)23)11(15)18-13(16)19-12/h3,6-7,9-10H,4-5H2,1-2H3,(H,17,18,19)/t6-,7+,9+,10-/m1/s1.

What are the key properties of 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde?

2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde has a molecular weight of 407.21 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,4S,6R,6aS)-6-[(2,6-dichloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetaldehyde is sourced from PubChem (CID 118475376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).