1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

C25H30N6O5 — CID 44525955

IUPAC1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCOc1cccc(NC(=O)NC2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIInChI=1S/C25H30N6O5/c1-33-19-7-5-6-16(12-19)28-25(32)29-17-9-11-31(15-17)22-8-10-26-24(30-22)27-18-13-20(34-2)23(36-4)21(14-18)35-3/h5-8,10,12-14,17H,9,11,15H2,1-4H3,(H,26,27,30)(H2,28,29,32)
InChIKeyJWYSBCWFKGORAC-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.65
Rot. Bonds9

About 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea

1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (PubChem CID 44525955) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
PubChem CID44525955
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Name1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
SMILESCOc1cccc(NC(=O)NC2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1
InChIInChI=1S/C25H30N6O5/c1-33-19-7-5-6-16(12-19)28-25(32)29-17-9-11-31(15-17)22-8-10-26-24(30-22)27-18-13-20(34-2)23(36-4)21(14-18)35-3/h5-8,10,12-14,17H,9,11,15H2,1-4H3,(H,26,27,30)(H2,28,29,32)
InChIKeyJWYSBCWFKGORAC-UHFFFAOYSA-N
XLogP3.65
TPSA119.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea (CID 44525955) is 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is COc1cccc(NC(=O)NC2CCN(c3ccnc(Nc4cc(OC)c(OC)c(OC)c4)n3)C2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
The InChIKey is JWYSBCWFKGORAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-33-19-7-5-6-16(12-19)28-25(32)29-17-9-11-31(15-17)22-8-10-26-24(30-22)27-18-13-20(34-2)23(36-4)21(14-18)35-3/h5-8,10,12-14,17H,9,11,15H2,1-4H3,(H,26,27,30)(H2,28,29,32).
What are the key properties of 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea?
1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea has a molecular weight of 494.55 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 44525955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).