N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine

C26H26ClFN4O2 — CID 11955434

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1
InChIInChI=1S/C26H26ClFN4O2/c1-19-23(7-2-3-10-32-11-13-33-14-12-32)26(30-18-29-19)31-22-8-9-25(24(27)16-22)34-17-20-5-4-6-21(28)15-20/h4-6,8-9,15-16,18H,3,10-14,17H2,1H3,(H,29,30,31)
InChIKeyTXIRDIAXSNWNPA-UHFFFAOYSA-N
MW480.97 g/mol
LogP4.97
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine (PubChem CID 11955434) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine
PubChem CID11955434
Molecular FormulaC26H26ClFN4O2
Molecular Weight480.97 g/mol
Exact Mass480.17
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1
InChIInChI=1S/C26H26ClFN4O2/c1-19-23(7-2-3-10-32-11-13-33-14-12-32)26(30-18-29-19)31-22-8-9-25(24(27)16-22)34-17-20-5-4-6-21(28)15-20/h4-6,8-9,15-16,18H,3,10-14,17H2,1H3,(H,29,30,31)
InChIKeyTXIRDIAXSNWNPA-UHFFFAOYSA-N
XLogP4.97
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.97
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 N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine (CID 11955434) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCN1CCOCC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine?
The InChIKey is TXIRDIAXSNWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c1-19-23(7-2-3-10-32-11-13-33-14-12-32)26(30-18-29-19)31-22-8-9-25(24(27)16-22)34-17-20-5-4-6-21(28)15-20/h4-6,8-9,15-16,18H,3,10-14,17H2,1H3,(H,29,30,31).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine has a molecular weight of 480.97 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-(4-morpholin-4-ylbut-1-ynyl)pyrimidin-4-amine is sourced from PubChem (CID 11955434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).