[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone

C22H22ClN5O2 — CID 134799562

IUPAC[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nccc(Nc4ccccc4Cl)n3)CC2)cc1
InChIInChI=1S/C22H22ClN5O2/c1-30-17-8-6-16(7-9-17)21(29)27-12-14-28(15-13-27)22-24-11-10-20(26-22)25-19-5-3-2-4-18(19)23/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyNLXHZVSTZULLLR-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.84
Rot. Bonds5

About [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 134799562) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID134799562
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(c3nccc(Nc4ccccc4Cl)n3)CC2)cc1
InChIInChI=1S/C22H22ClN5O2/c1-30-17-8-6-16(7-9-17)21(29)27-12-14-28(15-13-27)22-24-11-10-20(26-22)25-19-5-3-2-4-18(19)23/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyNLXHZVSTZULLLR-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-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 134799562) is [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(c3nccc(Nc4ccccc4Cl)n3)CC2)cc1.
What is the InChIKey of [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is NLXHZVSTZULLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-30-17-8-6-16(7-9-17)21(29)27-12-14-28(15-13-27)22-24-11-10-20(26-22)25-19-5-3-2-4-18(19)23/h2-11H,12-15H2,1H3,(H,24,25,26).
What are the key properties of [4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)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-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 134799562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).