(3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone

C22H22ClN5O2 — CID 134798364

IUPAC(3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccccc1Nc1ccnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H22ClN5O2/c1-30-19-8-3-2-7-18(19)25-20-9-10-24-22(26-20)28-13-11-27(12-14-28)21(29)16-5-4-6-17(23)15-16/h2-10,15H,11-14H2,1H3,(H,24,25,26)
InChIKeyAGQTVMKUHDLOFS-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.84
Rot. Bonds5

About (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 134798364) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID134798364
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name(3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccccc1Nc1ccnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H22ClN5O2/c1-30-19-8-3-2-7-18(19)25-20-9-10-24-22(26-20)28-13-11-27(12-14-28)21(29)16-5-4-6-17(23)15-16/h2-10,15H,11-14H2,1H3,(H,24,25,26)
InChIKeyAGQTVMKUHDLOFS-UHFFFAOYSA-N
XLogP3.84
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 134798364) is (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is COc1ccccc1Nc1ccnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is AGQTVMKUHDLOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-30-19-8-3-2-7-18(19)25-20-9-10-24-22(26-20)28-13-11-27(12-14-28)21(29)16-5-4-6-17(23)15-16/h2-10,15H,11-14H2,1H3,(H,24,25,26).
What are the key properties of (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 423.90 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134798364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).