2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C27H32F3N7O2 — CID 70929068

IUPAC2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3ncc(C(=O)N(C)CCO)c(C(F)(F)F)n3)[C@H](C)C2)c1C
InChIInChI=1S/C27H32F3N7O2/c1-17-16-36(24-19(3)18(2)22(33-34-24)14-20-8-6-5-7-9-20)10-11-37(17)26-31-15-21(23(32-26)27(28,29)30)25(39)35(4)12-13-38/h5-9,15,17,38H,10-14,16H2,1-4H3/t17-/m1/s1
InChIKeyBRTCBDHYZVDJEV-QGZVFWFLSA-N
MW543.59 g/mol
LogP3.27
Rot. Bonds7

About 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 70929068) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID70929068
Molecular FormulaC27H32F3N7O2
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC Name2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCc1c(Cc2ccccc2)nnc(N2CCN(c3ncc(C(=O)N(C)CCO)c(C(F)(F)F)n3)[C@H](C)C2)c1C
InChIInChI=1S/C27H32F3N7O2/c1-17-16-36(24-19(3)18(2)22(33-34-24)14-20-8-6-5-7-9-20)10-11-37(17)26-31-15-21(23(32-26)27(28,29)30)25(39)35(4)12-13-38/h5-9,15,17,38H,10-14,16H2,1-4H3/t17-/m1/s1
InChIKeyBRTCBDHYZVDJEV-QGZVFWFLSA-N
XLogP3.27
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 70929068) is 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is Cc1c(Cc2ccccc2)nnc(N2CCN(c3ncc(C(=O)N(C)CCO)c(C(F)(F)F)n3)[C@H](C)C2)c1C.
What is the InChIKey of 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is BRTCBDHYZVDJEV-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-17-16-36(24-19(3)18(2)22(33-34-24)14-20-8-6-5-7-9-20)10-11-37(17)26-31-15-21(23(32-26)27(28,29)30)25(39)35(4)12-13-38/h5-9,15,17,38H,10-14,16H2,1-4H3/t17-/m1/s1.
What are the key properties of 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 70929068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).