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

C22H22Cl2N4O2 — CID 3050089

IUPAC[4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride
SMILESCc1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2ccccc2Cl)n1.Cl
InChIInChI=1S/C22H21ClN4O2.ClH/c1-15-14-20(26-21(24-15)18-4-2-3-5-19(18)23)25-17-8-6-16(7-9-17)22(28)27-10-12-29-13-11-27;/h2-9,14H,10-13H2,1H3,(H,24,25,26);1H
InChIKeyZMAOZFCHSXKZCQ-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.74
Rot. Bonds4

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

[4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride (PubChem CID 3050089) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride
PubChem CID3050089
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name[4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride
SMILESCc1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2ccccc2Cl)n1.Cl
InChIInChI=1S/C22H21ClN4O2.ClH/c1-15-14-20(26-21(24-15)18-4-2-3-5-19(18)23)25-17-8-6-16(7-9-17)22(28)27-10-12-29-13-11-27;/h2-9,14H,10-13H2,1H3,(H,24,25,26);1H
InChIKeyZMAOZFCHSXKZCQ-UHFFFAOYSA-N
XLogP4.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride (CID 3050089) is [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride is Cc1cc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(-c2ccccc2Cl)n1.Cl.
What is the InChIKey of [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride?
The InChIKey is ZMAOZFCHSXKZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2.ClH/c1-15-14-20(26-21(24-15)18-4-2-3-5-19(18)23)25-17-8-6-16(7-9-17)22(28)27-10-12-29-13-11-27;/h2-9,14H,10-13H2,1H3,(H,24,25,26);1H.
What are the key properties of [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride?
[4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride has a molecular weight of 445.35 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(2-chlorophenyl)-6-methylpyrimidin-4-yl]amino]phenyl]-morpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 3050089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).