2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride

C17H27ClF3N5O2 — CID 137161908

IUPAC2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C17H26F3N5O2.ClH/c1-10-12(14(27)24-15(23-10)16(2,3)4)13(26)22-9-11(17(18,19)20)25-7-5-21-6-8-25;/h11,21H,5-9H2,1-4H3,(H,22,26)(H,23,24,27);1H
InChIKeyYFNJXVLOZVGVTE-UHFFFAOYSA-N
MW425.88 g/mol
LogP1.36
Rot. Bonds4

About 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride

2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride (PubChem CID 137161908) has the molecular formula C17H27ClF3N5O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride
PubChem CID137161908
Molecular FormulaC17H27ClF3N5O2
Molecular Weight425.88 g/mol
Exact Mass425.18
IUPAC Name2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C17H26F3N5O2.ClH/c1-10-12(14(27)24-15(23-10)16(2,3)4)13(26)22-9-11(17(18,19)20)25-7-5-21-6-8-25;/h11,21H,5-9H2,1-4H3,(H,22,26)(H,23,24,27);1H
InChIKeyYFNJXVLOZVGVTE-UHFFFAOYSA-N
XLogP1.36
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride (CID 137161908) is 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride?
The InChIKey is YFNJXVLOZVGVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2.ClH/c1-10-12(14(27)24-15(23-10)16(2,3)4)13(26)22-9-11(17(18,19)20)25-7-5-21-6-8-25;/h11,21H,5-9H2,1-4H3,(H,22,26)(H,23,24,27);1H.
What are the key properties of 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride?
2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 425.88 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 137161908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).