[4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H19N3O5 — CID 171343056

IUPAC[4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3cncnc3)cc2-c2ccco2)cc(OC)c1OC
InChIInChI=1S/C22H19N3O5/c1-27-19-7-14(8-20(28-2)22(19)29-3)21(26)17-12-25(15-9-23-13-24-10-15)11-16(17)18-5-4-6-30-18/h4-13H,1-3H3
InChIKeyKQKDTTJZWBKWPE-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.78
Rot. Bonds7

About [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 171343056) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID171343056
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cn(-c3cncnc3)cc2-c2ccco2)cc(OC)c1OC
InChIInChI=1S/C22H19N3O5/c1-27-19-7-14(8-20(28-2)22(19)29-3)21(26)17-12-25(15-9-23-13-24-10-15)11-16(17)18-5-4-6-30-18/h4-13H,1-3H3
InChIKeyKQKDTTJZWBKWPE-UHFFFAOYSA-N
XLogP3.78
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(4-methylphenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 171357621
[4-phenyl-1-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155525980
[1-(3-methylphenyl)-4-pyridin-4-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 164611339
[4-(2-methylphenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155550802
[1-(3-methoxyphenyl)-4-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155522430
[4-(4-chlorophenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155565588
[4-(3-aminophenyl)-1-phenylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 171357100
[5-(furan-2-yl)-2-nitrophenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 25064957
[4-(furan-2-yl)-2-(3,4,5-trimethoxybenzoyl)phenyl] trifluoromethanesulfonate
CID 87225986
(2-amino-5-pyrimidin-5-ylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 25064338
[4-(3-aminophenyl)-1-(4-fluorophenyl)pyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 155558998
[5-(furan-2-yl)-2-morpholin-4-ylphenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 66987585

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 171343056) is [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cn(-c3cncnc3)cc2-c2ccco2)cc(OC)c1OC.
What is the InChIKey of [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KQKDTTJZWBKWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-27-19-7-14(8-20(28-2)22(19)29-3)21(26)17-12-25(15-9-23-13-24-10-15)11-16(17)18-5-4-6-30-18/h4-13H,1-3H3.
What are the key properties of [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 405.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-yl)-1-pyrimidin-5-ylpyrrol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 171343056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).