ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C27H25F3N6O2 — CID 59240545

IUPACethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1C(F)(F)F
InChIInChI=1S/C27H25F3N6O2/c1-2-38-25(37)21-17-31-26(32-23(21)27(28,29)30)36-14-12-35(13-15-36)24-20-11-7-6-10-19(20)22(33-34-24)16-18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3
InChIKeyFCVIKKQJNUDGPG-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.53
Rot. Bonds6

About ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 59240545) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID59240545
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Nameethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1C(F)(F)F
InChIInChI=1S/C27H25F3N6O2/c1-2-38-25(37)21-17-31-26(32-23(21)27(28,29)30)36-14-12-35(13-15-36)24-20-11-7-6-10-19(20)22(33-34-24)16-18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3
InChIKeyFCVIKKQJNUDGPG-UHFFFAOYSA-N
XLogP4.53
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 59240545) is ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is FCVIKKQJNUDGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-2-38-25(37)21-17-31-26(32-23(21)27(28,29)30)36-14-12-35(13-15-36)24-20-11-7-6-10-19(20)22(33-34-24)16-18-8-4-3-5-9-18/h3-11,17H,2,12-16H2,1H3.
What are the key properties of ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 522.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59240545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).