[3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone

C22H21ClN4O2 — CID 3050087

IUPAC[3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(Nc2cccc(C(=O)N3CCOCC3)c2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClN4O2/c1-15-13-20(26-21(24-15)16-5-7-18(23)8-6-16)25-19-4-2-3-17(14-19)22(28)27-9-11-29-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,24,25,26)
InChIKeyLOBSSHBNMDAJGR-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.32
Rot. Bonds4

About [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 3050087) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID3050087
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name[3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(Nc2cccc(C(=O)N3CCOCC3)c2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClN4O2/c1-15-13-20(26-21(24-15)16-5-7-18(23)8-6-16)25-19-4-2-3-17(14-19)22(28)27-9-11-29-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,24,25,26)
InChIKeyLOBSSHBNMDAJGR-UHFFFAOYSA-N
XLogP4.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 3050087) is [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone is Cc1cc(Nc2cccc(C(=O)N3CCOCC3)c2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is LOBSSHBNMDAJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-15-13-20(26-21(24-15)16-5-7-18(23)8-6-16)25-19-4-2-3-17(14-19)22(28)27-9-11-29-12-10-27/h2-8,13-14H,9-12H2,1H3,(H,24,25,26).
What are the key properties of [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 408.89 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 3050087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).