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

C22H22ClN5O2 — CID 134797555

IUPAC(2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2ccnc(N3CCN(C(=O)c4ccccc4Cl)CC3)n2)cc1
InChIInChI=1S/C22H22ClN5O2/c1-30-17-8-6-16(7-9-17)25-20-10-11-24-22(26-20)28-14-12-27(13-15-28)21(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyYTUKQZGHDOHZSJ-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.84
Rot. Bonds5

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

(2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 134797555) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID134797555
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name(2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2ccnc(N3CCN(C(=O)c4ccccc4Cl)CC3)n2)cc1
InChIInChI=1S/C22H22ClN5O2/c1-30-17-8-6-16(7-9-17)25-20-10-11-24-22(26-20)28-14-12-27(13-15-28)21(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyYTUKQZGHDOHZSJ-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 (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 134797555) is (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is COc1ccc(Nc2ccnc(N3CCN(C(=O)c4ccccc4Cl)CC3)n2)cc1.
What is the InChIKey of (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is YTUKQZGHDOHZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-30-17-8-6-16(7-9-17)25-20-10-11-24-22(26-20)28-14-12-27(13-15-28)21(29)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3,(H,24,25,26).
What are the key properties of (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-[4-(4-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 (2-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134797555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).