3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine

C27H30N2O5 — CID 143503809

IUPAC3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine
SMILESCCC(C)OCCC(=O)O.COc1ccc(-c2c(-c3ccccc3)oc3ncnc(C)c23)cc1
InChIInChI=1S/C20H16N2O2.C7H14O3/c1-13-17-18(14-8-10-16(23-2)11-9-14)19(15-6-4-3-5-7-15)24-20(17)22-12-21-13;1-3-6(2)10-5-4-7(8)9/h3-12H,1-2H3;6H,3-5H2,1-2H3,(H,8,9)
InChIKeyMRXFQKMEVWPZFA-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.15
Rot. Bonds8

About 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine

3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine (PubChem CID 143503809) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine
PubChem CID143503809
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine
SMILESCCC(C)OCCC(=O)O.COc1ccc(-c2c(-c3ccccc3)oc3ncnc(C)c23)cc1
InChIInChI=1S/C20H16N2O2.C7H14O3/c1-13-17-18(14-8-10-16(23-2)11-9-14)19(15-6-4-3-5-7-15)24-20(17)22-12-21-13;1-3-6(2)10-5-4-7(8)9/h3-12H,1-2H3;6H,3-5H2,1-2H3,(H,8,9)
InChIKeyMRXFQKMEVWPZFA-UHFFFAOYSA-N
XLogP6.15
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxybutan-2-yloxy]acetic acid
CID 69078820
6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyhexanoic acid
CID 58016957
3-hydroxypropanoic acid;5-(4-methoxyphenyl)-6-phenyl-4-propoxyfuro[2,3-d]pyrimidine
CID 143503801
4-[2-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypropyl-methylamino]butanoic acid
CID 25096159
4-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxypentan-2-ol
CID 58016930
sodium 6-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyheptanoate
CID 69076861
6-(4-methoxyphenyl)-5-(4-phenylphenyl)furo[2,3-d]pyrimidin-4-amine
CID 10271893
[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]methanol
CID 58016781
7-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]heptan-2-one
CID 143503812
3-[1-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxyethoxy]propanenitrile
CID 140544972
6-[[6-(2-methoxyphenyl)-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexanoic acid
CID 58016838
(2S)-2-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 59322556

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine?
The IUPAC name of 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine (CID 143503809) is 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine.
What is the SMILES notation for 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine?
The canonical SMILES for 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine is CCC(C)OCCC(=O)O.COc1ccc(-c2c(-c3ccccc3)oc3ncnc(C)c23)cc1.
What is the InChIKey of 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine?
The InChIKey is MRXFQKMEVWPZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2.C7H14O3/c1-13-17-18(14-8-10-16(23-2)11-9-14)19(15-6-4-3-5-7-15)24-20(17)22-12-21-13;1-3-6(2)10-5-4-7(8)9/h3-12H,1-2H3;6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine?
3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine has a molecular weight of 462.55 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxypropanoic acid;5-(4-methoxyphenyl)-4-methyl-6-phenylfuro[2,3-d]pyrimidine is sourced from PubChem (CID 143503809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).