5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

C28H37BrN6O — CID 25017650

IUPAC5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(Br)c(Nc3cccc(CN4CCCCC4)c3)n2)cc1
InChIInChI=1S/C28H37BrN6O/c1-3-34(4-2)17-18-36-25-13-11-23(12-14-25)32-28-30-20-26(29)27(33-28)31-24-10-8-9-22(19-24)21-35-15-6-5-7-16-35/h8-14,19-20H,3-7,15-18,21H2,1-2H3,(H2,30,31,32,33)
InChIKeyKRDKEYTYZMOTSF-UHFFFAOYSA-N
MW553.55 g/mol
LogP6.43
Rot. Bonds12

About 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 25017650) has the molecular formula C28H37BrN6O and a molecular weight of 553.55 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID25017650
Molecular FormulaC28H37BrN6O
Molecular Weight553.55 g/mol
Exact Mass552.22
IUPAC Name5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(Br)c(Nc3cccc(CN4CCCCC4)c3)n2)cc1
InChIInChI=1S/C28H37BrN6O/c1-3-34(4-2)17-18-36-25-13-11-23(12-14-25)32-28-30-20-26(29)27(33-28)31-24-10-8-9-22(19-24)21-35-15-6-5-7-16-35/h8-14,19-20H,3-7,15-18,21H2,1-2H3,(H2,30,31,32,33)
InChIKeyKRDKEYTYZMOTSF-UHFFFAOYSA-N
XLogP6.43
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 25017650) is 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is CCN(CC)CCOc1ccc(Nc2ncc(Br)c(Nc3cccc(CN4CCCCC4)c3)n2)cc1.
What is the InChIKey of 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KRDKEYTYZMOTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN6O/c1-3-34(4-2)17-18-36-25-13-11-23(12-14-25)32-28-30-20-26(29)27(33-28)31-24-10-8-9-22(19-24)21-35-15-6-5-7-16-35/h8-14,19-20H,3-7,15-18,21H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 553.55 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-N-[3-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25017650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).