4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine

C27H34ClN5O — CID 71459102

IUPAC4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine
SMILESCCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(N3CCCCC3)n2)c1
InChIInChI=1S/C27H34ClN5O/c1-3-32(4-2)17-18-34-24-10-8-9-23(19-24)29-27-30-25(21-11-13-22(28)14-12-21)20-26(31-27)33-15-6-5-7-16-33/h8-14,19-20H,3-7,15-18H2,1-2H3,(H,29,30,31)
InChIKeyXSCRZJQOMIMNKQ-UHFFFAOYSA-N
MW480.06 g/mol
LogP6.25
Rot. Bonds10

About 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine

4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine (PubChem CID 71459102) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine
PubChem CID71459102
Molecular FormulaC27H34ClN5O
Molecular Weight480.06 g/mol
Exact Mass479.25
IUPAC Name4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine
SMILESCCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(N3CCCCC3)n2)c1
InChIInChI=1S/C27H34ClN5O/c1-3-32(4-2)17-18-34-24-10-8-9-23(19-24)29-27-30-25(21-11-13-22(28)14-12-21)20-26(31-27)33-15-6-5-7-16-33/h8-14,19-20H,3-7,15-18H2,1-2H3,(H,29,30,31)
InChIKeyXSCRZJQOMIMNKQ-UHFFFAOYSA-N
XLogP6.25
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine (CID 71459102) is 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine is CCN(CC)CCOc1cccc(Nc2nc(-c3ccc(Cl)cc3)cc(N3CCCCC3)n2)c1.
What is the InChIKey of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine?
The InChIKey is XSCRZJQOMIMNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-3-32(4-2)17-18-34-24-10-8-9-23(19-24)29-27-30-25(21-11-13-22(28)14-12-21)20-26(31-27)33-15-6-5-7-16-33/h8-14,19-20H,3-7,15-18H2,1-2H3,(H,29,30,31).
What are the key properties of 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine?
4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine has a molecular weight of 480.06 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-[3-[2-(diethylamino)ethoxy]phenyl]-6-piperidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 71459102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).