4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine

C30H36N2O6 — CID 91560481

IUPAC4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine
SMILESCOCC1C(OC2Cc3ccc(-c4ccnc(-c5ccc(OC)cc5)n4)cc3C2)OC(C)C(OC)C1OC
InChIInChI=1S/C30H36N2O6/c1-18-27(35-4)28(36-5)25(17-33-2)30(37-18)38-24-15-20-6-7-21(14-22(20)16-24)26-12-13-31-29(32-26)19-8-10-23(34-3)11-9-19/h6-14,18,24-25,27-28,30H,15-17H2,1-5H3
InChIKeyCCJLRNRKPSVLBK-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.34
Rot. Bonds9

About 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine

4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine (PubChem CID 91560481) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine
PubChem CID91560481
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine
SMILESCOCC1C(OC2Cc3ccc(-c4ccnc(-c5ccc(OC)cc5)n4)cc3C2)OC(C)C(OC)C1OC
InChIInChI=1S/C30H36N2O6/c1-18-27(35-4)28(36-5)25(17-33-2)30(37-18)38-24-15-20-6-7-21(14-22(20)16-24)26-12-13-31-29(32-26)19-8-10-23(34-3)11-9-19/h6-14,18,24-25,27-28,30H,15-17H2,1-5H3
InChIKeyCCJLRNRKPSVLBK-UHFFFAOYSA-N
XLogP4.34
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine?
The IUPAC name of 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine (CID 91560481) is 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine.
What is the SMILES notation for 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine?
The canonical SMILES for 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine is COCC1C(OC2Cc3ccc(-c4ccnc(-c5ccc(OC)cc5)n4)cc3C2)OC(C)C(OC)C1OC.
What is the InChIKey of 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine?
The InChIKey is CCJLRNRKPSVLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-18-27(35-4)28(36-5)25(17-33-2)30(37-18)38-24-15-20-6-7-21(14-22(20)16-24)26-12-13-31-29(32-26)19-8-10-23(34-3)11-9-19/h6-14,18,24-25,27-28,30H,15-17H2,1-5H3.
What are the key properties of 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine?
4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine has a molecular weight of 520.63 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,5-dimethoxy-3-(methoxymethyl)-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]-2-(4-methoxyphenyl)pyrimidine is sourced from PubChem (CID 91560481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).