[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone

C26H27Cl2N5O2S — CID 1055678

IUPAC[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1)N1CCOCC1
InChIInChI=1S/C26H27Cl2N5O2S/c27-21-3-1-2-4-22(21)31-9-11-32(12-10-31)24-17-23(28)29-26(30-24)36-18-19-5-7-20(8-6-19)25(34)33-13-15-35-16-14-33/h1-8,17H,9-16,18H2
InChIKeyIBJXNMHIOXZFEJ-UHFFFAOYSA-N
MW544.51 g/mol
LogP4.87
Rot. Bonds6

About [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone

[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 1055678) has the molecular formula C26H27Cl2N5O2S and a molecular weight of 544.51 g/mol. Its IUPAC name is [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
PubChem CID1055678
Molecular FormulaC26H27Cl2N5O2S
Molecular Weight544.51 g/mol
Exact Mass543.13
IUPAC Name[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1)N1CCOCC1
InChIInChI=1S/C26H27Cl2N5O2S/c27-21-3-1-2-4-22(21)31-9-11-32(12-10-31)24-17-23(28)29-26(30-24)36-18-19-5-7-20(8-6-19)25(34)33-13-15-35-16-14-33/h1-8,17H,9-16,18H2
InChIKeyIBJXNMHIOXZFEJ-UHFFFAOYSA-N
XLogP4.87
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3550608
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3921601
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42758751
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42754344
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4297638
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42754423
[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5131755
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 5131616

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (CID 1055678) is [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1)N1CCOCC1.
What is the InChIKey of [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is IBJXNMHIOXZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O2S/c27-21-3-1-2-4-22(21)31-9-11-32(12-10-31)24-17-23(28)29-26(30-24)36-18-19-5-7-20(8-6-19)25(34)33-13-15-35-16-14-33/h1-8,17H,9-16,18H2.
What are the key properties of [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 544.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 1055678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).