4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine

C28H28Cl2N4O — CID 71453726

IUPAC4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
SMILESCCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C28H28Cl2N4O/c1-3-34(4-2)16-17-35-25-7-5-6-24(18-25)31-28-32-26(20-8-12-22(29)13-9-20)19-27(33-28)21-10-14-23(30)15-11-21/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,31,32,33)
InChIKeyYFDRYCDHDMZGBD-UHFFFAOYSA-N
MW507.47 g/mol
LogP7.58
Rot. Bonds10

About 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine

4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine (PubChem CID 71453726) has the molecular formula C28H28Cl2N4O and a molecular weight of 507.47 g/mol. Its IUPAC name is 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
PubChem CID71453726
Molecular FormulaC28H28Cl2N4O
Molecular Weight507.47 g/mol
Exact Mass506.16
IUPAC Name4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine
SMILESCCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C28H28Cl2N4O/c1-3-34(4-2)16-17-35-25-7-5-6-24(18-25)31-28-32-26(20-8-12-22(29)13-9-20)19-27(33-28)21-10-14-23(30)15-11-21/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,31,32,33)
InChIKeyYFDRYCDHDMZGBD-UHFFFAOYSA-N
XLogP7.58
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The IUPAC name of 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine (CID 71453726) is 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine is CCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
The InChIKey is YFDRYCDHDMZGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O/c1-3-34(4-2)16-17-35-25-7-5-6-24(18-25)31-28-32-26(20-8-12-22(29)13-9-20)19-27(33-28)21-10-14-23(30)15-11-21/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,31,32,33).
What are the key properties of 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine?
4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine has a molecular weight of 507.47 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71453726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).