5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

C22H20BrN5O — CID 10874046

IUPAC5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1cccc(Br)c1
InChIInChI=1S/C22H20BrN5O/c23-18-3-1-2-17(12-18)13-19-20(26-15-27-22(19)24)6-4-16-5-7-21(25-14-16)28-8-10-29-11-9-28/h1-3,5,7,12,14-15H,8-11,13H2,(H2,24,26,27)
InChIKeyRZRMFKDJIYBSCW-UHFFFAOYSA-N
MW450.34 g/mol
LogP3.04
Rot. Bonds3

About 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (PubChem CID 10874046) has the molecular formula C22H20BrN5O and a molecular weight of 450.34 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
PubChem CID10874046
Molecular FormulaC22H20BrN5O
Molecular Weight450.34 g/mol
Exact Mass449.09
IUPAC Name5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1cccc(Br)c1
InChIInChI=1S/C22H20BrN5O/c23-18-3-1-2-17(12-18)13-19-20(26-15-27-22(19)24)6-4-16-5-7-21(25-14-16)28-8-10-29-11-9-28/h1-3,5,7,12,14-15H,8-11,13H2,(H2,24,26,27)
InChIKeyRZRMFKDJIYBSCW-UHFFFAOYSA-N
XLogP3.04
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The IUPAC name of 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (CID 10874046) is 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1Cc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The InChIKey is RZRMFKDJIYBSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O/c23-18-3-1-2-17(12-18)13-19-20(26-15-27-22(19)24)6-4-16-5-7-21(25-14-16)28-8-10-29-11-9-28/h1-3,5,7,12,14-15H,8-11,13H2,(H2,24,26,27).
What are the key properties of 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine has a molecular weight of 450.34 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 10874046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).