2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine

C30H35N5O3 — CID 25103821

IUPAC2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3ccccc3OC)c(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C30H35N5O3/c1-5-35(6-2)19-20-38-23-17-15-22(16-18-23)32-30-31-21-25(24-11-7-9-13-27(24)36-3)29(34-30)33-26-12-8-10-14-28(26)37-4/h7-18,21H,5-6,19-20H2,1-4H3,(H2,31,32,33,34)
InChIKeyADDATLDUHSLZQJ-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.37
Rot. Bonds13

About 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine

2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 25103821) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID25103821
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3ccccc3OC)c(Nc3ccccc3OC)n2)cc1
InChIInChI=1S/C30H35N5O3/c1-5-35(6-2)19-20-38-23-17-15-22(16-18-23)32-30-31-21-25(24-11-7-9-13-27(24)36-3)29(34-30)33-26-12-8-10-14-28(26)37-4/h7-18,21H,5-6,19-20H2,1-4H3,(H2,31,32,33,34)
InChIKeyADDATLDUHSLZQJ-UHFFFAOYSA-N
XLogP6.37
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine (CID 25103821) is 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine is CCN(CC)CCOc1ccc(Nc2ncc(-c3ccccc3OC)c(Nc3ccccc3OC)n2)cc1.
What is the InChIKey of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is ADDATLDUHSLZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-5-35(6-2)19-20-38-23-17-15-22(16-18-23)32-30-31-21-25(24-11-7-9-13-27(24)36-3)29(34-30)33-26-12-8-10-14-28(26)37-4/h7-18,21H,5-6,19-20H2,1-4H3,(H2,31,32,33,34).
What are the key properties of 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine?
2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 513.64 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N,5-bis(2-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25103821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).