2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C28H34N6O3 — CID 163540235

IUPAC2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C2C=NC(Nc3cccc(C(=O)N4CCN(CC(=O)N5CCCC5)CC4)c3)=NC2)cc1
InChIInChI=1S/C28H34N6O3/c1-37-25-9-7-21(8-10-25)23-18-29-28(30-19-23)31-24-6-4-5-22(17-24)27(36)34-15-13-32(14-16-34)20-26(35)33-11-2-3-12-33/h4-10,17-18,23H,2-3,11-16,19-20H2,1H3,(H,30,31)
InChIKeyFAMOAHFBVRYANJ-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.71
Rot. Bonds6

About 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 163540235) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID163540235
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc(C2C=NC(Nc3cccc(C(=O)N4CCN(CC(=O)N5CCCC5)CC4)c3)=NC2)cc1
InChIInChI=1S/C28H34N6O3/c1-37-25-9-7-21(8-10-25)23-18-29-28(30-19-23)31-24-6-4-5-22(17-24)27(36)34-15-13-32(14-16-34)20-26(35)33-11-2-3-12-33/h4-10,17-18,23H,2-3,11-16,19-20H2,1H3,(H,30,31)
InChIKeyFAMOAHFBVRYANJ-UHFFFAOYSA-N
XLogP2.71
TPSA89.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 163540235) is 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is COc1ccc(C2C=NC(Nc3cccc(C(=O)N4CCN(CC(=O)N5CCCC5)CC4)c3)=NC2)cc1.
What is the InChIKey of 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is FAMOAHFBVRYANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-37-25-9-7-21(8-10-25)23-18-29-28(30-19-23)31-24-6-4-5-22(17-24)27(36)34-15-13-32(14-16-34)20-26(35)33-11-2-3-12-33/h4-10,17-18,23H,2-3,11-16,19-20H2,1H3,(H,30,31).
What are the key properties of 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 502.62 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[5-(4-methoxyphenyl)-4,5-dihydropyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 163540235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).