5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine

C22H21BrN6O — CID 11733310

IUPAC5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
SMILESCN(c1cccc(Br)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C22H21BrN6O/c1-28(18-4-2-3-17(23)13-18)21-19(26-15-27-22(21)24)7-5-16-6-8-20(25-14-16)29-9-11-30-12-10-29/h2-4,6,8,13-15H,9-12H2,1H3,(H2,24,26,27)
InChIKeyMOPZTSBRFFFRMV-UHFFFAOYSA-N
MW465.36 g/mol
LogP3.22
Rot. Bonds3

About 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine

5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine (PubChem CID 11733310) has the molecular formula C22H21BrN6O and a molecular weight of 465.36 g/mol. Its IUPAC name is 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
PubChem CID11733310
Molecular FormulaC22H21BrN6O
Molecular Weight465.36 g/mol
Exact Mass464.10
IUPAC Name5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
SMILESCN(c1cccc(Br)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C22H21BrN6O/c1-28(18-4-2-3-17(23)13-18)21-19(26-15-27-22(21)24)7-5-16-6-8-20(25-14-16)29-9-11-30-12-10-29/h2-4,6,8,13-15H,9-12H2,1H3,(H2,24,26,27)
InChIKeyMOPZTSBRFFFRMV-UHFFFAOYSA-N
XLogP3.22
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The IUPAC name of 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine (CID 11733310) is 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The canonical SMILES for 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine is CN(c1cccc(Br)c1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1.
What is the InChIKey of 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The InChIKey is MOPZTSBRFFFRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O/c1-28(18-4-2-3-17(23)13-18)21-19(26-15-27-22(21)24)7-5-16-6-8-20(25-14-16)29-9-11-30-12-10-29/h2-4,6,8,13-15H,9-12H2,1H3,(H2,24,26,27).
What are the key properties of 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine has a molecular weight of 465.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-bromophenyl)-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 11733310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).