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

C22H22ClN5O2 — CID 134799345

IUPAC(4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2ccnc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n2)cc1
InChIInChI=1S/C22H22ClN5O2/c1-30-19-8-6-18(7-9-19)25-20-10-11-24-22(26-20)28-14-12-27(13-15-28)21(29)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyYYPBAGBCBKFOQL-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.84
Rot. Bonds5

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

(4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 134799345) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID134799345
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name(4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2ccnc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n2)cc1
InChIInChI=1S/C22H22ClN5O2/c1-30-19-8-6-18(7-9-19)25-20-10-11-24-22(26-20)28-14-12-27(13-15-28)21(29)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyYYPBAGBCBKFOQL-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 (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 134799345) is (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is COc1ccc(Nc2ccnc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)n2)cc1.
What is the InChIKey of (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is YYPBAGBCBKFOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-30-19-8-6-18(7-9-19)25-20-10-11-24-22(26-20)28-14-12-27(13-15-28)21(29)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3,(H,24,25,26).
What are the key properties of (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone?
(4-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 (4-chlorophenyl)-[4-[4-(4-methoxyanilino)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 134799345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).