4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine

C25H21ClFN5O — CID 11669811

IUPAC4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine
SMILESCc1cccnc1-c1ccc(-c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C25H21ClFN5O/c1-16-3-2-8-28-24(16)21-7-5-18(15-29-21)23-14-22(17-4-6-20(27)19(26)13-17)30-25(31-23)32-9-11-33-12-10-32/h2-8,13-15H,9-12H2,1H3
InChIKeyXWSUELQEYWOCEU-UHFFFAOYSA-N
MW461.93 g/mol
LogP5.21
Rot. Bonds4

About 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine

4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine (PubChem CID 11669811) has the molecular formula C25H21ClFN5O and a molecular weight of 461.93 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine
PubChem CID11669811
Molecular FormulaC25H21ClFN5O
Molecular Weight461.93 g/mol
Exact Mass461.14
IUPAC Name4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine
SMILESCc1cccnc1-c1ccc(-c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C25H21ClFN5O/c1-16-3-2-8-28-24(16)21-7-5-18(15-29-21)23-14-22(17-4-6-20(27)19(26)13-17)30-25(31-23)32-9-11-33-12-10-32/h2-8,13-15H,9-12H2,1H3
InChIKeyXWSUELQEYWOCEU-UHFFFAOYSA-N
XLogP5.21
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.93
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine (CID 11669811) is 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine is Cc1cccnc1-c1ccc(-c2cc(-c3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine?
The InChIKey is XWSUELQEYWOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O/c1-16-3-2-8-28-24(16)21-7-5-18(15-29-21)23-14-22(17-4-6-20(27)19(26)13-17)30-25(31-23)32-9-11-33-12-10-32/h2-8,13-15H,9-12H2,1H3.
What are the key properties of 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine?
4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine has a molecular weight of 461.93 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluorophenyl)-6-[6-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 11669811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).