[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate

C28H32N2O5 — CID 70353571

IUPAC[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate
SMILESCCCCCCc1ccc(-c2cnc(-c3ccc([C@@]4(OC(=O)O)COC(C)(C)O4)cc3)nc2)cc1
InChIInChI=1S/C28H32N2O5/c1-4-5-6-7-8-20-9-11-21(12-10-20)23-17-29-25(30-18-23)22-13-15-24(16-14-22)28(34-26(31)32)19-33-27(2,3)35-28/h9-18H,4-8,19H2,1-3H3,(H,31,32)/t28-/m1/s1
InChIKeyDMZDCSYVUQOTHZ-MUUNZHRXSA-N
MW476.57 g/mol
LogP6.56
Rot. Bonds9

About [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate

[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate (PubChem CID 70353571) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate
PubChem CID70353571
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate
SMILESCCCCCCc1ccc(-c2cnc(-c3ccc([C@@]4(OC(=O)O)COC(C)(C)O4)cc3)nc2)cc1
InChIInChI=1S/C28H32N2O5/c1-4-5-6-7-8-20-9-11-21(12-10-20)23-17-29-25(30-18-23)22-13-15-24(16-14-22)28(34-26(31)32)19-33-27(2,3)35-28/h9-18H,4-8,19H2,1-3H3,(H,31,32)/t28-/m1/s1
InChIKeyDMZDCSYVUQOTHZ-MUUNZHRXSA-N
XLogP6.56
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate with MolForge

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Related Compounds

5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine
CID 150546163
[(3R)-3-[2-(4-octoxyphenyl)pyrimidin-5-yl]-1,4-dioxaspiro[4.5]decan-3-yl] hydrogen carbonate
CID 70353378
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
2-(4-hexylphenyl)pyrimidine-5-carboxylic acid
CID 21388858
4-[5-(4-decylphenyl)pyrimidin-2-yl]phenol
CID 135584460
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
methyl 2-[4-[5-(4-undecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901429
methyl 2-[4-[5-(4-dodecylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901396
2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
2-(4-hexylphenyl)pyrimidin-5-ol
CID 604041
7-[4-[2-(4-propylphenyl)pyrimidin-5-yl]phenyl]heptanoic acid
CID 70190328
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate?
The IUPAC name of [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate (CID 70353571) is [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate.
What is the SMILES notation for [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate?
The canonical SMILES for [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate is CCCCCCc1ccc(-c2cnc(-c3ccc([C@@]4(OC(=O)O)COC(C)(C)O4)cc3)nc2)cc1.
What is the InChIKey of [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate?
The InChIKey is DMZDCSYVUQOTHZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-4-5-6-7-8-20-9-11-21(12-10-20)23-17-29-25(30-18-23)22-13-15-24(16-14-22)28(34-26(31)32)19-33-27(2,3)35-28/h9-18H,4-8,19H2,1-3H3,(H,31,32)/t28-/m1/s1.
What are the key properties of [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate?
[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate has a molecular weight of 476.57 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate is sourced from PubChem (CID 70353571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).