N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine

C23H27BrN4 — CID 15490819

IUPACN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2NC)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H27BrN4/c1-6-28(22-12-11-17(15(2)3)14-19(22)24)23-26-16(4)13-21(27-23)18-9-7-8-10-20(18)25-5/h7-15,25H,6H2,1-5H3
InChIKeyBWDYYUQXURRZMQ-UHFFFAOYSA-N
MW439.40 g/mol
LogP6.54
Rot. Bonds6

About N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine

N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine (PubChem CID 15490819) has the molecular formula C23H27BrN4 and a molecular weight of 439.40 g/mol. Its IUPAC name is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine
PubChem CID15490819
Molecular FormulaC23H27BrN4
Molecular Weight439.40 g/mol
Exact Mass438.14
IUPAC NameN-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine
SMILESCCN(c1nc(C)cc(-c2ccccc2NC)n1)c1ccc(C(C)C)cc1Br
InChIInChI=1S/C23H27BrN4/c1-6-28(22-12-11-17(15(2)3)14-19(22)24)23-26-16(4)13-21(27-23)18-9-7-8-10-20(18)25-5/h7-15,25H,6H2,1-5H3
InChIKeyBWDYYUQXURRZMQ-UHFFFAOYSA-N
XLogP6.54
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.40
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine (CID 15490819) is N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine is CCN(c1nc(C)cc(-c2ccccc2NC)n1)c1ccc(C(C)C)cc1Br.
What is the InChIKey of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine?
The InChIKey is BWDYYUQXURRZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4/c1-6-28(22-12-11-17(15(2)3)14-19(22)24)23-26-16(4)13-21(27-23)18-9-7-8-10-20(18)25-5/h7-15,25H,6H2,1-5H3.
What are the key properties of N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine?
N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine has a molecular weight of 439.40 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-propan-2-ylphenyl)-N-ethyl-4-methyl-6-[2-(methylamino)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 15490819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).