bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)

C94H90Cl3F3N12O24 — CID 160677644

About bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)

bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane) (PubChem CID 160677644) has the molecular formula C94H90Cl3F3N12O24 and a molecular weight of 1935.17 g/mol. Its IUPAC name is bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane).

Molecular Properties

• Compound Name: bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)
• PubChem CID: 160677644
• Molecular Formula: C94H90Cl3F3N12O24
• Molecular Weight: 1935.17 g/mol
• Exact Mass: 1932.52
• IUPAC Name: bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)
• SMILES: CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.O=C(OC[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C(OC[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C=O.O=C=O
• InChI: InChI=1S/2C17H14O6.3C16H14ClFN4O2.2C5H10O.2CO2/c2*18-15(19)14(23-17(21)13-9-5-2-6-10-13)11-22-16(20)12-7-3-1-4-8-12;3*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;2*1-5-3-2-4-6-5;2*2-1-3/h2*1-10,14H,11H2,(H,18,19);3*4-7H,1-3H3,(H,21,23,24);2*5H,2-4H2,1H3;;/t2*14-;;;;;;;/m00......./s1
• InChIKey: RNSQIPJVRSOHSK-HBAHHAERSA-N
• XLogP: 13.59
• TPSA: 508.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.17
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)?

The IUPAC name of bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane) (CID 160677644) is bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane).

What is the SMILES notation for bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)?

The canonical SMILES for bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane) is CC1CCCO1.CC1CCCO1.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.O=C(OC[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C(OC[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)?

The InChIKey is RNSQIPJVRSOHSK-HBAHHAERSA-N. The full InChI is InChI=1S/2C17H14O6.3C16H14ClFN4O2.2C5H10O.2CO2/c2*18-15(19)14(23-17(21)13-9-5-2-6-10-13)11-22-16(20)12-7-3-1-4-8-12;3*1-7(2)11-12(8(3)4-5-19-11)22-14-9(15(23)21-16(22)24)6-10(18)13(17)20-14;2*1-5-3-2-4-6-5;2*2-1-3/h2*1-10,14H,11H2,(H,18,19);3*4-7H,1-3H3,(H,21,23,24);2*5H,2-4H2,1H3;;/t2*14-;;;;;;;/m00......./s1.

What are the key properties of bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane)?

bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane) has a molecular weight of 1935.17 g/mol, XLogP of 13.59, 18 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);tris(7-chloro-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidine-2,4-dione);bis((2S)-2,3-dibenzoyloxypropanoic acid);bis(2-methyloxolane) is sourced from PubChem (CID 160677644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).