4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine

C30H32N4O3 — CID 141477284

IUPAC4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)nc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1
InChIInChI=1S/C30H32N4O3/c1-35-25-11-5-22(6-12-25)28-21-29(23-7-13-26(36-2)14-8-23)33-30(32-28)31-24-9-15-27(16-10-24)37-20-19-34-17-3-4-18-34/h5-16,21H,3-4,17-20H2,1-2H3,(H,31,32,33)
InChIKeyAATUMGCDVWZIBY-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.05
Rot. Bonds10

About 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine

4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (PubChem CID 141477284) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
PubChem CID141477284
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)nc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1
InChIInChI=1S/C30H32N4O3/c1-35-25-11-5-22(6-12-25)28-21-29(23-7-13-26(36-2)14-8-23)33-30(32-28)31-24-9-15-27(16-10-24)37-20-19-34-17-3-4-18-34/h5-16,21H,3-4,17-20H2,1-2H3,(H,31,32,33)
InChIKeyAATUMGCDVWZIBY-UHFFFAOYSA-N
XLogP6.05
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine (CID 141477284) is 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(Nc3ccc(OCCN4CCCC4)cc3)n2)cc1.
What is the InChIKey of 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is AATUMGCDVWZIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-35-25-11-5-22(6-12-25)28-21-29(23-7-13-26(36-2)14-8-23)33-30(32-28)31-24-9-15-27(16-10-24)37-20-19-34-17-3-4-18-34/h5-16,21H,3-4,17-20H2,1-2H3,(H,31,32,33).
What are the key properties of 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine?
4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 496.61 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-methoxyphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 141477284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).