2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid

C24H22N4O3 — CID 68760205

IUPAC2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid
SMILESNc1nc(C(=O)O)cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1
InChIInChI=1S/C24H22N4O3/c25-24-26-21(15-22(27-24)23(29)30)20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)16-28-11-13-31-14-12-28/h3-10,15H,11-14,16H2,(H,29,30)(H2,25,26,27)
InChIKeyXMXMKSUNXKJCRH-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.66
Rot. Bonds4

About 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid

2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid (PubChem CID 68760205) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid
PubChem CID68760205
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid
SMILESNc1nc(C(=O)O)cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1
InChIInChI=1S/C24H22N4O3/c25-24-26-21(15-22(27-24)23(29)30)20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)16-28-11-13-31-14-12-28/h3-10,15H,11-14,16H2,(H,29,30)(H2,25,26,27)
InChIKeyXMXMKSUNXKJCRH-UHFFFAOYSA-N
XLogP2.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
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 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid (CID 68760205) is 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid is Nc1nc(C(=O)O)cc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)n1.
What is the InChIKey of 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is XMXMKSUNXKJCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c25-24-26-21(15-22(27-24)23(29)30)20-9-7-18(8-10-20)2-1-17-3-5-19(6-4-17)16-28-11-13-31-14-12-28/h3-10,15H,11-14,16H2,(H,29,30)(H2,25,26,27).
What are the key properties of 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid?
2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 68760205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).